Registration Dossier
Registration Dossier
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EC number: 939-350-2 | CAS number: 85409-22-9
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 10 Jan 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under "attached background material section" for methodology and QPRF
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The Bioconcentration factor (BCF) value was predicted for the test substance using BCFBAF v3.02 program of EPI Suite v 4.11. Considering that the test substance is a UVCB consisting of a mix of ionic (e.g., the quaternary ammonium salts) and non-ionic constituents (e.g., amines), the BCF values were predicted using the regression-based method for the ionic constituents and the Arnot-Gobas BAF-BCF method for the non-ionic constituents, using SMILES codes as the input parameter.
- Justification for method:
- other:
- Details on estimation of bioconcentration:
- The Bioconcentration factor (BCF) value was calculated for the test substance using BCFBAF v3.02 program of EPI Suite v 4.11. Considering that the test substance is a UVCB consisting of a mix of ionic (e.g., the quaternary ammonium salts) and non-ionic constituents (e.g., amines), the BCF values were predicted using the regression-based method for the ionic constituents and the Arnot-Gobas BAF-BCF method for the non-ionic constituents, using SMILES codes as the input parameter.
- Key result
- Type:
- BCF
- Value:
- ca. 1.55 - ca. 275.3 other: L/kg ww
- Basis:
- whole body w.w.
- Calculation basis:
- other: regression-based and Arnot-Gobas BAF-BCF models for ionic and non-ionic constituents respectively
- Remarks on result:
- other: low bioaccumulation potential
- Key result
- Type:
- BCF
- Value:
- 73.21 other: L/kg ww
- Basis:
- whole body w.w.
- Remarks:
- (weighted average value)
- Calculation basis:
- other: regression-based and Arnot-Gobas BAF-BCF models for ionic and non-ionic constituents respectively
- Remarks on result:
- other: low bioaccumulation potential
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the regression-based and Arnot-gobas based methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11) for ionic and non-ionic constituents respectively, the BCF values were predicted to range from 1.55 to 275.3 L/kg ww (weighted average: 73.21 L/Kg ww).
- Executive summary:
The Bioconcentration factor (BCF) value of test substance, C12 -14 ADBAC was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). The Arnot-Gobas method, takes into account mitigating factors, like growth dilution and metabolic biotransformations, therefore the BCF value using this method is generally considered to be more realistic or accurate. However, ionic, pigments and dyes, perfluorinated substances are currently excluded from the applicability domain of this model. In the case of the test substance, considering that it is a UVCB consisting of a mix of ionic (e.g., the quaternary ammonium salts) and non-ionic constituents (e.g., amines), the BCF values were predicted using the regression-based method for the ionic constituents and the Arnot-Gobas BAF-BCF method for the non-ionic constituents, using SMILES codes as the input parameter. The BCF values for the constituents ranged from 1.55 to 275.3 L/kg ww (log BCF: 0.19 to 2.44), indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW, log Kow and/or maximum number of correction factor instances domain criteria as defined in the BCFBAF user guide of EPISuite. Further, given that the major constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which takes into account the percentage of the constituent in the substance, has been considered to dampen the errors in predictions (if any). Therefore, the weighted average BCF value was calculated as 73.21 L/Kg ww (Log BCF = 1.86). Overall, considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential. However, taking into consideration the model’s training set and validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Study period:
- 1989
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Refer to the Quaternary ammonium salts (QAS) category or section 13 of IUCLID for details on the category justification.
- Qualifier:
- according to guideline
- Guideline:
- EPA OPP 165-4 (Laboratory Studies of Pesticide Accumulation in Fish)
- Deviations:
- no
- GLP compliance:
- yes
- Radiolabelling:
- yes
- Details on sampling:
- - A stock solution of 2.4 mg/mL was formulated by mixing radiolabeled test substance with unlabeled test substance and diluting with water.
- Following dilution with unlabeled test substance, the percent radiolabeled test substance in the mixture was 0.337 or 0.00337 as a decimal. On a combined test substance basis (both labeled and unlabeled) the calculated specific activity was 227013 dpmug x 0.00337 = 765.03 dpm/ug - Test organisms (species):
- Lepomis macrochirus
- Details on test organisms:
- Test organism:
- Common name: Bluegill
- Strain: SLS Lot 88A9
- Source: Froma culture maintained at Springborn Life Sciences, Inc.
- Length at study initiation (lenght definition, mean, range and SD): 65 mm
- Weight at study initiation (mean and range, SD): 3.6g
- Health status: Normal and healthy
- Frequency: Daily
Acclimation:
- Acclimation period: 14d prior to test initiation
- Acclimation conditions (same as test or not): Yes
- Type and amount of food: Dry pelleted food, ad libitum, daily throughout the 14d period, except 24h before testing. - Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- ca. 35 d
- Total depuration duration:
- ca. 21 d
- Hardness:
- 22-32 mg/L CaCO3
- Test temperature:
- 16-21°C
- pH:
- 6.7-7.6
- Dissolved oxygen:
- 6.2 -10.1 mg/L (64-94% of saturation)
- Details on test conditions:
- Test system
- Test vessel: 76 x 40 x 30 cm aquaria
- Type (delete if not applicable): Open
- Material, size, headspace, fill volume: 75L
- Renewal rate of test solution (frequency/flow rate): 4-4.7 tank volume replacements/d; 2L water to each aquaria at an average rate of 375 times/d
- No. of organisms per vessel: 190
- Biomass loading rate: 0.91 g/L/day
Test medium / Water parameters:
- Source/preparation of dilution water: Dilution water used for this test was from the same source as the water which flowed into the fish holding tank and was characterised weekly.
- Alkalinity: 21-24 mg/L CaCO3
- Conductance: 100-130 umhos/cm
Other test conditions:
- Photoperiod: 16h light/ 8h dark
Sampling period:
- To monitor initial concentration of 14C residues in water: 5 mL of samples were collected on Days 4, 3, 2, and 1 before introduction of fish
- To monitor concentration of 14C residues in water during the test: 5 mL of samples were collected on Days 1, 3, 7, 8, 9, 10, 14, 21, 23, 28 and 35 of exposure
- To quantify the accumulation and elimination of 14C residues in the edible, non-edible tissue of fish: 5 fish were collected, eviscerated and filleted on Day 1, 3, 7, 10, 14, 21, 28 and 35 of exposure.
- To quantify background 14C residues of test substance: 5 control fish were also collected, eviscerated and filleted on Day 35 of exposure and Day 21 of depuration.
- To estimate the half-life of the accumulated 14C residue present in the fish during depuration period: Water and tissue samples were collected from the tankon Day 1, 3, 7, 10, 14, 16 and 21 of depuration. Five fish were collected at each interval for analysis.
Others:
- Steady state was determined by measuring 14C residue conc. for 3 consecutive sampling intervals.
- After 35d of exposure, 35 of remaining fish in the treatment aquarium were transferred to a clean aquarium into which untreated dilution water was introduced at a rate equal to flow rate during exposure.
- Triplicate edible fish tissue samples from Day 35 of exposure were prepared for a hexane and methanol extraction procedure.
- To estimate the amount of 14C residues bound to the external surface of the skin of fish: 10 fish were removed after 35 d of exposure, eviscerated, filleted and the muscle portions were scraped off the skin. The skin portions were subsequently combustible to determine the residue conc. of the test substance. - Nominal and measured concentrations:
- Nominal concentration: 0.05 mg/L
Measured concentration: 0.076 mg/L - Details on estimation of bioconcentration:
- BCF factors for edible, non-edible and whole body fish tissue were determined by dividing the mean measured equilibrium 14C tissue concentration for each tissue type by the mean measured water concentration for the entire exposure period. For comparison, an additonal method of calculating BCF factors wher the ratio of the uptake constant (Ku) to the depuration constant (Kd) was utilized. i.e.,
BCF = Ku/Kd - Key result
- Type:
- BCF
- Value:
- 79 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF (calculated using uptake and depuration constants) = 110
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Type:
- BCF
- Value:
- 160 dimensionless
- Basis:
- non-edible fraction
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF = 190
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Type:
- BCF
- Value:
- 33 dimensionless
- Basis:
- edible fraction
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF = 50
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Elimination:
- yes
- Parameter:
- DT50
- Depuration time (DT):
- 21 d
- Details on results:
- - Mortality of test organisms: two treated fish (in a population of 190) died
- Behavioural abnormalities: None
Exposure phase:
- The mean 14C residues measured in the edible tissue reached steady state on Day 14 and remained relatively constant throughout the remainder of the exposure (mean range 2.10-3.36 mg/kg).
- Mean steady state conc. in edible tissue and mean conc. in the water during the period 0-35d: 2.54±0.67 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the edible tissue during the 35d of exposure was determined to be 33X.
- The mean 14C residues measured in the non-edible tissue reached steady state on Day 14 and ranged from 11-13 mg/kg during the remainder of the 35-d exposure.
- Mean steady state in non-edible tissue and mean conc. in the water during the period 0-35 d: 12±2.3 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the non-edible tissue during the 35d of exposure was determined to be 160X.
- The mean steady state conc. of 14C residue conc. in whole fish and mean conc. in the water during the period 0.35 d: 6±1.5 mg/kg and 0.076±0.024 mg/L.. The mean steady state BCF factor in the whole body of fish during the 35d of exposure was determined to be 79X.
- The residues in control were below the detectable level; small residues seen were due to contamination.
- Analytical results of the polar (methanol) solvent and non-polar (hexane) solvent extractions of edible tissue samples revealed 11% of the 14C residues accumulated in the exposure were extractable with methanol, 2.4% with hexane and 75% were not extractable with either solvent.
Depuration phase:
- Analyses of the tissues during the depuration phase indicated that in each case there was a continuous elimination of 14C residues from the respective tissues over the course of the 21d depuration period.
- Concentration of 14C residues present in the water of the depuration aquarium remained <= 0.014 mg/L, the limit of radiometric detection throughout the 21d depuration period.
- Half-life for non-edible tissue was: Between Days 14 and 21. By Day 21, the fish had eliminated 29%, 60% and 44% of the 14C residues that had been present on the last day of exposure on each of the tissues (i.e., edible, non-edible and whole body tissues respectively).
- Half-life based on model calculations (using 1st order kinetics) were: 16, 10 and 12d for edible, non-edible and whole body tissues respectively.
- The conc. of the residual test substance on the skin was observed to be higher than those found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish. - Validity criteria fulfilled:
- not specified
- Conclusions:
- Under the study conditions, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate.
- Executive summary:
A study was conducted to determine the aquatic bioaccumulation of the read across substance, C12 -16 ADBAC (30.64% active; 98.9% radiolabeled purity) in Lepomis macrochirus (bluegill fish) under flow-through conditions, according to EPA OPP 165-4, in compliance with GLP. The blue gill fish were continuously exposed to a nominal concentration of 0.050 mg/L of the read across substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, followed by transfer of 35 fish into flowing uncontaminated water for a 21-d depuration period. Sampling was carried out on Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the read across substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the edible, non-edible and whole-body fish tissue during the 35 days of exposure to be 33, 160 and 79 L/kg. The half-life for non-edible tissue was attained between Days 14 and 21, while it could not be reached for the edible and whole-body fish tissues by the end of 21-d depuration period. By Day 21 of the depuration period, the 14C residues present on the last day of exposure in the edible, non-edible and whole-body fish tissues had been eliminated by 29, 60 and 44% respectively. Analysis of skin tissue after 35 d of exposure showed residue levels somewhat higher than those observed for edible tissue at the same sampling period, indicating that there is likely significant binding of 14C-ADBAC to the skins and scales of exposed bluegill, as expected behaviour of cationic surfactants. Under the study conditions, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate (Fackler, 1989). Based on the results of the read across study, a similar low bioaccumulation potential is expected for the test substance.
Referenceopen allclose all
Results:
The predicted BCF values for the different constituents using the regression-based equation and Arnot-Gobas methods were as follows:
| SMILES | Constituents/Carbon chain length | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | BCF (L/kg wet-wt) BCFBAF (regression based) |
BCF (L/kg wet-wt) BCFBAF (Arnot-Gobas methodology based) |
BCF x Xi (L/kg wet-wt) BCFBAF |
Domain evaluation |
| CCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C8 | 1.25E-03 | 3.16 | - | 3.95E-03 | MW, Log KOW (ID) |
| CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C10 | 1.12E-03 | 3.16 | - | 3.55E-03 | MW, Log KOW (ID) |
| CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C12 | 6.93E-01 | 70.8 | - | 4.91E+01 | MW, Log KOW (ID) |
| CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C14 | 2.61E-01 | 70.8 | - | 1.85E+01 | MW, Log KOW (ID) |
| CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C16 | 2.06E-02 | 70.8 | - | 1.46E+00 | MW, Log KOW (ID) |
| CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C18 | 7.99E-04 | 70.8 | - | 5.66E-02 | MW, Log KOW (ID) |
| CCCCCCCC\C=C\CCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | C18' | 8.04E-04 | 70.8 | - | 5.69E-02 | MW, Log KOW (ID) |
| CCCCCCCCCCCCN(C)C | Amines+ amine hydrochloride | 1.46E-02 | 0 | 2.75E+02 | 4.02E+00 | MW, Log KOW, Corr. Fac (ID) |
| C1=CC=C(C=C1)CCl | Benzyl chloride | 2.46E-04 | 15.3 | - | 3.77E-03 | MW, Log KOW (ID) |
| C1=CC=C(C=C1)C=O | Benzaldehyde | 2.94E-03 | 0 | 3.57E+00 | 1.05E-02 | MW, Log KOW, no Corr. Fac |
| C1=CC=C(C=C1)CO | Benzyl alcohol | 2.88E-03 | 0 | 1.55E+00 | 4.46E-03 | MW, Log KOW, Corr. Fac (ID) |
| 1.00 | BCF= | 73.21 | ||||
| Log BCF | 1.86 |
| Details on results | |||
| C8 ADBAC | SMILES : CCCCCCCCN(H)(C)(C)Cc1ccccc1 | Domain evaluation | |
| CHEM : | |||
| MOL FOR: C17 H31 N1 | MW | Max | |
| MOL WT : 249.44 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 0.434 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 1.80 (BAF = 62.7 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 2.96 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 2.96 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 0.50 (Ionic; Log Kow dependent) | |||
| Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 7 | -CH2- [linear] | 0.0242 | 0.1693 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 2.96 (KowWin estimate) | 0.3073 | 0.9109 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6397 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | -0.3626 | |||
| RESULT | Bio Half-Life (days) | | 0.4339 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 1.598 /day (10 gram fish) | |||
| kM (Rate Constant): 0.8984 /day (100 gram fish) | |||
| kM (Rate Constant): 0.5052 /day (1 kg fish) | |||
| kM (Rate Constant): 0.2841 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 1.798 (BCF = 62.74 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 1.798 (BAF = 62.74 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 1.702 (BCF = 50.34 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 1.702 (BAF = 50.35 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 1.664 (BCF = 46.1 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 1.665 (BAF = 46.19 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 1.995 (BCF = 98.96 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 2.048 (BAF = 111.7 L/kg wet-wt) | |||
| C10 ADBAC | SMILES : CCCCCCCCCCN(H)(C)(C)Cc1ccccc1 | ||
| CHEM : | |||
| MOL FOR: C19 H35 N1 | MW | Max | |
| MOL WT : 277.50 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 0.823 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 2.40 (BAF = 253 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 3.95 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 3.95 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 0.50 (Ionic; Log Kow dependent) | |||
| Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 9 | -CH2- [linear] | 0.0242 | 0.2177 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 3.95 (KowWin estimate) | 0.3073 | 1.2127 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7116 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | -0.0843 | |||
| RESULT | Bio Half-Life (days) | | 0.8235 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 0.8417 /day (10 gram fish) | |||
| kM (Rate Constant): 0.4733 /day (100 gram fish) | |||
| kM (Rate Constant): 0.2662 /day (1 kg fish) | |||
| kM (Rate Constant): 0.1497 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 2.403 (BCF = 253 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 2.403 (BAF = 253.1 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 2.425 (BCF = 266.4 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 2.428 (BAF = 267.7 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 2.420 (BCF = 263.3 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 2.431 (BAF = 269.5 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 2.962 (BCF = 916.8 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 3.291 (BAF = 1956 L/kg wet-wt) | |||
| C12 ADBAC | SMILES : CCCCCCCCCCCCN(H)(C)(C)Cc1ccccc1 | ||
| CHEM : | |||
| MOL FOR: C21 H39 N1 | MW | Max | |
| MOL WT : 305.55 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 1.56 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 2.78 (BAF = 607 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 4.93 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 4.93 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | |||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 4.93 (KowWin estimate) | 0.3073 | 1.5146 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7835 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | 0.1940 | |||
| RESULT | Bio Half-Life (days) | | 1.563 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 0.4435 /day (10 gram fish) | |||
| kM (Rate Constant): 0.2494 /day (100 gram fish) | |||
| kM (Rate Constant): 0.1402 /day (1 kg fish) | |||
| kM (Rate Constant): 0.07886 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 2.779 (BCF = 600.6 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 2.783 (BAF = 607.1 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 2.885 (BCF = 768.2 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 2.922 (BAF = 835.5 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 2.913 (BCF = 818.6 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 3.028 (BAF = 1067 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 3.843 (BCF = 6963 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 4.913 (BAF = 8.186e+004 L/kg wet-wt) | |||
| C14 ADBAC | SMILES : CCCCCCCCCCCCCCN(H)(C)(C)Cc1ccccc1 | ||
| CHEM : | |||
| MOL FOR: C23 H43 N1 | MW | Max | |
| MOL WT : 333.61 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 2.97 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 3.14 (BAF = 1.38e+003 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 5.91 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 5.91 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | |||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 5.91 (KowWin estimate) | 0.3073 | 1.8165 | |||
| MolWt| * | Molecular Weight Parameter | | -0.8555 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | 0.4723 | |||
| RESULT | Bio Half-Life (days) | | 2.967 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 0.2336 /day (10 gram fish) | |||
| kM (Rate Constant): 0.1314 /day (100 gram fish) | |||
| kM (Rate Constant): 0.07389 /day (1 kg fish) | |||
| kM (Rate Constant): 0.04155 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 3.012 (BCF = 1027 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 3.141 (BAF = 1384 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 3.145 (BCF = 1398 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 3.548 (BAF = 3531 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 3.185 (BCF = 1532 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 3.871 (BAF = 7437 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 4.309 (BCF = 2.037e+004 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 6.319 (BAF = 2.084e+006 L/kg wet-wt) | |||
| C16 ADBAC | SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)Cc1ccccc1 | ||
| CHEM : | |||
| MOL FOR: C25 H47 N1 | MW | Max | |
| MOL WT : 361.66 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 5.63 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 3.94 (BAF = 8.65e+003 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 6.89 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 6.89 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | |||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 6.89 (KowWin estimate) | 0.3073 | 2.1184 | |||
| MolWt| * | Molecular Weight Parameter | | -0.9274 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | 0.7506 | |||
| RESULT | Bio Half-Life (days) | | 5.631 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 0.1231 /day (10 gram fish) | |||
| kM (Rate Constant): 0.06922 /day (100 gram fish) | |||
| kM (Rate Constant): 0.03893 /day (1 kg fish) | |||
| kM (Rate Constant): 0.02189 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 2.926 (BCF = 844.1 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 3.937 (BAF = 8649 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 3.067 (BCF = 1168 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 4.441 (BAF = 2.762e+004 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 3.110 (BCF = 1289 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 4.743 (BAF = 5.53e+004 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 4.127 (BCF = 1.34e+004 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 7.047 (BAF = 1.114e+007 L/kg wet-wt) | |||
| C18 ADBAC | SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)Cc1ccccc1 | ||
| CHEM : | |||
| MOL FOR: C27 H51 N1 | MW | Max | |
| MOL WT : 389.71 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 10.7 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 4.45 (BAF = 2.81e+004 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 7.87 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 7.87 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | |||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 7.87 (KowWin estimate) | 0.3073 | 2.4202 | |||
| MolWt| * | Molecular Weight Parameter | | -0.9994 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | 1.0289 | |||
| RESULT | Bio Half-Life (days) | | 10.69 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 0.06486 /day (10 gram fish) | |||
| kM (Rate Constant): 0.03647 /day (100 gram fish) | |||
| kM (Rate Constant): 0.02051 /day (1 kg fish) | |||
| kM (Rate Constant): 0.01153 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 2.401 (BCF = 251.7 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 4.449 (BAF = 2.811e+004 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 2.542 (BCF = 348.7 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 4.743 (BAF = 5.53e+004 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 2.586 (BCF = 385.2 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 4.921 (BAF = 8.343e+004 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 3.608 (BCF = 4058 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 7.129 (BAF = 1.345e+007 L/kg wet-wt) | |||
| C18' ADBAC | SMILES : CCCCCCCCC=CCCCCCCCCN(H)(C)(C)Cc1ccccc1 | ||
| CHEM : | |||
| MOL FOR: C27 H49 N1 | MW | Max | |
| MOL WT : 387.70 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 13.1 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 4.78 (BAF = 5.99e+004 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 7.66 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 7.66 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | |||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628 | |||
| Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977 | |||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
| Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 7.66 (KowWin estimate) | 0.3073 | 2.3541 | |||
| MolWt| * | Molecular Weight Parameter | | -0.9942 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | 1.1173 | |||
| RESULT | Bio Half-Life (days) | | 13.1 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 0.05291 /day (10 gram fish) | |||
| kM (Rate Constant): 0.02975 /day (100 gram fish) | |||
| kM (Rate Constant): 0.01673 /day (1 kg fish) | |||
| kM (Rate Constant): 0.009409 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 2.675 (BCF = 472.8 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 4.777 (BAF = 5.986e+004 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 2.818 (BCF = 658 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 5.004 (BAF = 1.009e+005 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 2.862 (BCF = 727.7 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 5.143 (BAF = 1.39e+005 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 3.723 (BCF = 5283 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 7.156 (BAF = 1.432e+007 L/kg wet-wt) | |||
| Amines+ amine hydrochloride | SMILES : CCCCCCCCCCCCN(C)C | ||
| CHEM : | |||
| MOL FOR: C14 H31 N1 | MW | Max | |
| MOL WT : 213.41 | ID | 959.17 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.88 (BCF = 76.3 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 0.692 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 2.44 (BAF = 277 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 5.44 | ID | 11.26 | |
| Log Kow (experimental): not available from database | |||
| Log Kow used by BCF estimates: 5.44 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
| Correction(s): Value | Corr. | Instance | |
| Alkyl chains (8+ -CH2- groups) -1.374 | ID | 1 | |
| Estimated Log BCF = 1.882 (BCF = 76.29 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | |||
| Frag | 1 | Tertiary amine | -0.7829 | -0.7829 | |||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
| Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661 | |||
| L Kow| * | Log Kow = 5.44 (KowWin estimate) | 0.3073 | 1.6722 | |||
| MolWt| * | Molecular Weight Parameter | | -0.5473 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | -0.1596 | |||
| RESULT | Bio Half-Life (days) | | 0.6925 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 1.001 /day (10 gram fish) | |||
| kM (Rate Constant): 0.5629 /day (100 gram fish) | |||
| kM (Rate Constant): 0.3165 /day (1 kg fish) | |||
| kM (Rate Constant): 0.178 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 2.440 (BCF = 275.3 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 2.443 (BAF = 277.3 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 2.573 (BCF = 374.4 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 2.625 (BAF = 422.1 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 2.613 (BCF = 410.6 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 2.834 (BAF = 682.4 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 4.165 (BCF = 1.463e+004 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 5.720 (BAF = 5.242e+005 L/kg wet-wt) | |||
| Benzyl chloride | SMILES : c1ccc(cc1)CCL | ||
| CHEM : | |||
| MOL FOR: C7 H7 CL1 | MW | Max | |
| MOL WT : 126.59 | ID | 991.8 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 1.18 (BCF = 15.3 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 0.148 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 1.18 (BAF = 15.1 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 2.79 | ID | 11.26 | |
| Log Kow (experimental): 2.30 | |||
| Log Kow used by BCF estimates: 2.30 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
| Correction(s): Value | |||
| No Applicable Correction Factors | |||
| Estimated Log BCF = 1.185 (BCF = 15.29 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic chloride [-CL] | 0.3608 | 0.3608 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 2.30 (experimental ) | 0.3073 | 0.7069 | |||
| MolWt| * | Molecular Weight Parameter | | -0.3246 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | -0.8296 | |||
| RESULT | Bio Half-Life (days) | | 0.1481 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 4.682 /day (10 gram fish) | |||
| kM (Rate Constant): 2.633 /day (100 gram fish) | |||
| kM (Rate Constant): 1.48 /day (1 kg fish) | |||
| kM (Rate Constant): 0.8325 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 1.178 (BCF = 15.06 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 1.178 (BAF = 15.06 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 1.079 (BCF = 11.99 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 1.079 (BAF = 11.99 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 1.041 (BCF = 10.99 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 1.041 (BAF = 11 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 1.347 (BCF = 22.22 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 1.362 (BAF = 23.03 L/kg wet-wt) | |||
| Benzaldehyde | SMILES : c1ccc(cc1)C=O | ||
| CHEM : | |||
| MOL FOR: C7 H6 O1 | MW | Max | |
| MOL WT : 106.13 | ID | 959.17 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 0.64 (BCF = 4.4 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 0.156 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 0.55 (BAF = 3.57 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 1.71 | ID | 11.26 | |
| Log Kow (experimental): 1.48 | |||
| Log Kow used by BCF estimates: 1.48 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
| Correction(s): Value | |||
| No Applicable Correction Factors | |||
| Estimated Log BCF = 0.644 (BCF = 4.401 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aldehyde [-CHO] | 0.2465 | 0.2465 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 1.48 (experimental ) | 0.3073 | 0.4549 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2721 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | -0.8069 | |||
| RESULT | Bio Half-Life (days) | | 0.156 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 4.443 /day (10 gram fish) | |||
| kM (Rate Constant): 2.499 /day (100 gram fish) | |||
| kM (Rate Constant): 1.405 /day (1 kg fish) | |||
| kM (Rate Constant): 0.7902 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | log Kow | Max | |
| Estimated Log BCF (upper trophic) = 0.552 (BCF = 3.566 L/kg wet-wt) | ID | 11.26 | |
| Estimated Log BAF (upper trophic) = 0.552 (BAF = 3.566 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 0.450 (BCF = 2.817 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 0.450 (BAF = 2.817 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 0.418 (BCF = 2.617 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 0.418 (BAF = 2.617 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 0.615 (BCF = 4.123 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 0.621 (BAF = 4.176 L/kg wet-wt) | |||
| Benzyl alcohol | SMILES : c1ccc(cc1)CO | ||
| CHEM : | |||
| MOL FOR: C7 H8 O1 | MW | Max | |
| MOL WT : 108.14 | ID | 959.17 | |
| --------------------------------- BCFBAF v3.01 -------------------------------- | |||
| Summary Results: | |||
| Log BCF (regression-based estimate): 0.14 (BCF = 1.37 L/kg wet-wt) | |||
| Biotransformation Half-Life (days) : 0.0267 (normalized to 10 g fish) | |||
| Log BAF (Arnot-Gobas upper trophic): 0.19 (BAF = 1.55 L/kg wet-wt) | |||
| ============================= | |||
| BCF (Bioconcentration Factor): | |||
| ============================= | log Kow | Max | |
| Log Kow (estimated) : 1.08 | ID | 11.26 | |
| Log Kow (experimental): 1.10 | |||
| Log Kow used by BCF estimates: 1.10 | |||
| Equation Used to Make BCF estimate: | |||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
| Correction(s): Value | Corr. | Instance | |
| Aromatic ring-CH-OH -0.256 | ID | 1 | |
| Estimated Log BCF = 0.137 (BCF = 1.371 L/kg wet-wt) | |||
| =========================================================== | |||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
| =========================================================== | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
| Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | |||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | |||
| Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | |||
| Frag | 1 | Benzene | -0.4277 | -0.4277 | |||
| L Kow| * | Log Kow = 1.10 (experimental ) | 0.3073 | 0.3381 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2773 | |||
| Const| * | Equation Constant | | -1.5371 | |||
| ============+============================================+=========+========= | |||
| RESULT | LOG Bio Half-Life (days) | | -1.5734 | |||
| RESULT | Bio Half-Life (days) | | 0.02671 | |||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
| ============+============================================+=========+========= | |||
| Biotransformation Rate Constant: | |||
| kM (Rate Constant): 25.96 /day (10 gram fish) | |||
| kM (Rate Constant): 14.6 /day (100 gram fish) | |||
| kM (Rate Constant): 8.208 /day (1 kg fish) | |||
| kM (Rate Constant): 4.616 /day (10 kg fish) | |||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
| Estimated Log BCF (upper trophic) = 0.190 (BCF = 1.549 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 0.190 (BAF = 1.549 L/kg wet-wt) | |||
| Estimated Log BCF (mid trophic) = 0.179 (BCF = 1.51 L/kg wet-wt) | |||
| Estimated Log BAF (mid trophic) = 0.179 (BAF = 1.51 L/kg wet-wt) | |||
| Estimated Log BCF (lower trophic) = 0.171 (BCF = 1.482 L/kg wet-wt) | |||
| Estimated Log BAF (lower trophic) = 0.171 (BAF = 1.482 L/kg wet-wt) | |||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
| Estimated Log BCF (upper trophic) = 0.350 (BCF = 2.24 L/kg wet-wt) | |||
| Estimated Log BAF (upper trophic) = 0.354 (BAF = 2.259 L/kg wet-wt) | |||
Given the known strong affinity for the cationic compounds like the test substance to bind to essentially all surfaces, a logical explanation for the observed slow depuration is that the 14C residues are strongly bound to surfaces exposed to the treated water, e.g., gills, skin and intestine. The phenomenon has been clearly demonstrated with other quarternary ammonium compounds.
Description of key information
The results of the read across study, supported with the estimated BCF value for the test substance together with its ionic nature indicates a low bioaccumulation potential. The experimental BCF value of 79 L/kg ww from the read across study and the growth corrected kinetic biomagnification factor (BMFkg) value of 0.0463 based on read across to C18 TMAC, has been considered further for hazard/risk assessment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 79 L/kg ww
- BMF in fish (dimensionless):
- 0.046
Additional information
Study 1:A study was conducted to determine the aquatic bioaccumulation of the read across substance, C12 -16 ADBAC (30.64% active; 98.9% radiolabeled purity) inLepomis macrochirus(bluegill fish) under flow-through conditions, according to EPA OPP 165-4, in compliance with GLP. The blue gill fish were continuously exposed to a nominal concentration of 0.050 mg/L of the read across substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, followed by transfer of 35 fish into flowing uncontaminated water for a 21-d depuration period. Sampling was carried out on Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the read across substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the edible, non-edible and whole-body fish tissue during the 35 days of exposure to be 33, 160 and 79 L/kg. The half-life for non-edible tissue was attained between Days 14 and 21, while it could not be reached for the edible and whole-body fish tissues by the end of 21-d depuration period. By Day 21 of the depuration period, the 14C residues present on the last day of exposure in the edible, non-edible and whole-body fish tissues had been eliminated by 29, 60 and 44% respectively. Analysis of skin tissue after 35 d of exposure showed residue levels somewhat higher than those observed for edible tissue at the same sampling period, indicating that there is likely significant binding of 14C-ADBAC to the skins and scales of exposed bluegill, as expected behaviour of cationic surfactants. Under the conditions of the study, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate (Fackler, 1989).
Study 2:The Bioconcentration factor (BCF) value of test substance, C12 -14 ADBAC was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11).The Arnot-Gobas method, takes into account mitigating factors, like growth dilution and metabolic biotransformations, therefore the BCF value using this method is generally considered to be more realistic or accurate. However, ionic, pigments and dyes, perfluorinated substances are currently excluded from the applicability domain of this model. In the case of the test substance, considering that it is a UVCB consisting of a mix of ionic (e.g., the quaternary ammonium salts) and non-ionic constituents (e.g., amines), the BCF values were predicted using the regression-based method for the ionic constituents and the Arnot-Gobas BAF-BCF method for the non-ionic constituents, using SMILES codes as the input parameter.The BCF values for the constituents ranged from 1.55 to 275.3 L/kg ww (log BCF: 0.19 to 2.44), indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW, log Kow and/or maximum number of correction factor instances domain criteria as defined in the BCFBAF user guide of EPISuite. Further, given that the major constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which takes into account the percentage of the constituent in the substance, has been considered to dampen the errors in predictions (if any). Therefore, the weighted average BCF value was calculated as 73.21 L/Kg ww (Log BCF = 1.86). Overall, considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential. However, taking into consideration the model’s training set and validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence.
Study 3: A study was conducted to determine the biomagnification (BMF) potential of the read across substance, C18 TMAC (purity 95%), following the principles of OECD TG 305. For the main study rainbow trout (Oncorhynchus mykiss) with an average weight of 5.42 g were fed test diets enriched with read across substance (23.6 mg/kg read across the substance in feed. The resulting treatment and one control group (each 40 animals) were tested simultaneously. The uptake phase of 14 days was followed by a depuration phase lasting 14 days. All animals were fed the non-spiked feed during the depuration phase. The concentrations of the read across substance in fish samples were determined by chemical analysis and all tissue concentrations were calculated based on a wet weight basis. Chemical analysis of the read across substance was performed by liquid chromatography with coupled mass spectrometry (LC-MS/MS). In the main study five animals of each group were sampled randomized on Day 7 and Day 14 of the uptake phase and after 10 h, 24 h, 2 days, 3 days, 7 days and 14 days of depuration. Biomagnification factor (BMF) and distribution factor were calculated based on the tissue concentrations measured at the end of the uptake phase. No mortality or abnormal behaviour of the test animals was observed during the main study. The experimental diets were accepted by the test animals and showed a decent digestibility as confirmed by the texture and appearance of the feces. One fish was euthanized at Day 25 due to injuries. The specific growth rates of the animals ranged from 1.95 to 2.71 %/d over the entire experiment. During the study, the feed conversion ratio (FCR) was 0.69 to 0.95. Fish were measured and weighed at the beginning of the experiment as well as at respective sampling time points to monitor growth and associated growth-dilution effects during the feeding study. Growth rate constants were determined separately for the uptake and depuration phases, for the treatments and the control group, using the ln-transformed weights of the fish. A subsequent parallel line analysis (PLA, as suggested by the OECD Guideline) resulted in no statistical differences between the uptake and the depuration phase among the treated groups with the read across substance. No statistically significant difference was detected with regard to the growth of the treated groups. Hence it was deduced that neither adverse nor toxic effects were caused by the enriched diets. As steady state seemed to be reached after 14 days of exposure, steady state biomagnification factors (BMFss) could be calculated as 0.02709 g/g, which showed that read across substance did not biomagnify after dietary exposure. In general, the GIT and the liver showed the highest values for the BMFk and BMFkg. The kinetic BMF (BMFk) and growth-corrected biomagnification factor (BMFkg) were calculated for the read across substance to be 0.0404 and 0.0463, respectively. Overall, it was concluded from the screening that ionization lowers the tendency of a chemical to bioaccumulate, compared to non-ionized chemicals. Aside from the well-known lipophobicity of ionized groups, fast depuration seems to be a major reason for the observed low biomagnification of ionic compounds, in particular anions. Fast depuration may happen due to rapid metabolism or conjugation of charged compounds, and future studies should test this hypothesis. Under the study conditions, the read across substance BMFss, BMFk and BMFkg values on whole body wet weight basis in rainbow trout were determined to be 0.02709, 0.0404 and 0.0463 g/g, respectively, suggesting low biomagnification potential (Schlechtriem, 2021). Based on the results of the read across study, a similar low biomagnification potential is expected for the test substance.
This is further supported by the no bioaccumulation potential evidence observed in in the two toxicokinetic studies in mammals with the read across substance, C12-16 ADBAC (Selim, 1987 and Appelqvist, 2006). Also, the biocides assessment reports available from RMS Italy on C12-16 ADBAC, concluded the substances to show low potential for bioaccumulation, based on the results from the above study (Fackler, 1989). They further stated this finding to be in line with the mode of action of the c12-16 ADBAC, which mainly possesses irritant/corrosive properties (ECHA biocides assessment report, 2015).
Overall, the results of the read across study, supported with the estimated BCF value for the test substance together with its ionic nature indicates a low bioaccumulation potential. The experimental BCF value of 79 L/kg ww from the read across study and the growth corrected kinetic biomagnification factor (BMFkg) value of 0.0463 based on read across to C18 TMAC, has been considered further for hazard/risk assessment.
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