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EC number: 701-357-1 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- KL2 due to RA
- 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 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). Based on the results of the read across study, a similar low bioaccumulation potential is expected for the test substance.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 14 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
- 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. Since the test substance is an UVCB containing ionic and non-ionic constituents, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and 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. Since the test substance is an UVCB containing ionic and non-ionic constituents, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter.
- Key result
- Type:
- BCF
- Value:
- ca. 70.8 - ca. 441.5 other: L/kg ww
- Basis:
- whole body w.w.
- Calculation basis:
- other: regression-based method and Arnot-gobas based method for ionic and non-ionic 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 70.8 to 441.5 L/kg ww , indicating low bioaccumulation potential.
- Executive summary:
The Bioconcentration factor (BCF) value of test substance, C12-14 HEDMAC was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). The Arnot-Gobas method, which takes into account mitigating factors, like growth dilution and metabolic biotransformations, is considered to be more realistic or accurate method for the BCF predictions. Therefore, the Arnot-Gobas method was used preferentially for the BCF predictions whenever feasible except for ionic, pigments and dyes, perfluorinated substances, for which the method is not recommended as of now,. As the test substance is an UVCB majorly containing ionic constituents (e.g.,dimethyl ammonium chloride (DMAC),hydroxyethyl dimethyl ammonium chloride (HEDMAC) and dihydroxyethyl methyl ammonium choride (DHEMAC) constituents) with only two non-ionic constituents which are the residual alcohols, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter. Using the respective models, the BCF values for the constituents ranged from 70.8 to 441.5 L/kg ww (log BCF: 1.85 to 2.64), 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 could be structurally categorized into three classes of constituents (i.e., DMAC, HEDMAC and DHEMAC), whose structural differences are no more limited to only carbon chain length variations, a weighted average value has not been considered further to dampen the errors in predictions (if any). Overall, considering 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.
Referenceopen allclose all
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.
Predicted value:
The estimated BCF values for the different constituents using the regression-based equation and Arnot-Gobas methods were as follows:
SMILES | Constituents/Carbon chain length | Concentration range (%) | BCF (L/kg wet-wt) BCFBAF (regression based) |
BCF (L/kg wet-wt) BCFBAF (Arnot-Gobas methodology based) |
Domain evaluation |
C(CCCCCCCCCCC)N{+}(C)(C)Cl{-} | C12 DMAC | ≥20-≤40 | 70.8 | - | MW, Log KOW (ID) |
C(CCCCCCCCCCCCC)N{+}(C)(C)Cl{-} | C14 DMAC | ≥5-≤15 | 70.8 | - | MW, Log KOW (ID) |
C(CCCCCCCCCCCCCCC)N{+}(C)(C)Cl{-} | C16 DMAC | <5 | 70.8 | - | MW, Log KOW (ID) |
[Cl-].CCCCCCCCCCCC[N+](C)(C)CCO | C12 HEDMAC | ≥25-≤50 | 70.8 | - | MW, Log KOW (ID) |
[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCO | C14 HEDMAC | ≥10-≤20 | 70.8 | - | MW, Log KOW (ID) |
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCO | C16 HEDMAC | <5 | 70.8 | - | MW, Log KOW (ID) |
[Cl-].CCCCCCCCCCCC[N+](C)(CCO)CCO | C12 bis-HEMAC | <15 | 70.8 | - | MW, Log KOW (ID) |
[Cl-].CCCCCCCCCCCCCC[N+](C)(CCO)CCO | C14 bis-HEMAC | <5 | 70.8 | - | MW, Log KOW (ID) |
CCCCCCCCCCCCN(C)C | C12-14 dimethylamine | <1 | - | 275.3 | MW, Log KOW, Corr. Fac (ID) |
CCCCCCCCCCCCO | Alcohol, C12-16 | <3 | - | 441.5 | MW, Log KOW, Corr. Fac (ID) |
CCCCCCCCCCCCCOCCO | Alcohol, C12-16, ethoxylared, 1EO | <5 | - | 321.1 | MW, Log KOW, Corr. Fac (ID) |
Details on result | |||
C12 DMAC | SMILES : C(CCCCCCCCCCC)N(C)(C)CL | Domain evaluation | |
CHEM : | |||
MOL FOR: C14 H31 CL1 N1 | MW | Max | |
MOL WT : 248.86 | 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) : 0.117 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.12 (BAF = 1.3 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 0.67 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 0.67 | |||
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 | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 0.67 (KowWin estimate) | 0.3073 | 0.2069 | |||
MolWt| * | Molecular Weight Parameter | | -0.6382 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.9329 | |||
RESULT | Bio Half-Life (days) | | 0.1167 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 5.939 /day (10 gram fish) | |||
kM (Rate Constant): 3.34 /day (100 gram fish) | |||
kM (Rate Constant): 1.878 /day (1 kg fish) | |||
kM (Rate Constant): 1.056 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.115 (BCF = 1.305 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.115 (BAF = 1.305 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.088 (BCF = 1.224 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.088 (BAF = 1.224 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.079 (BCF = 1.2 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.079 (BAF = 1.2 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 0.145 (BCF = 1.397 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.147 (BAF = 1.404 L/kg wet-wt) | |||
C14 DMAC | SMILES : C(CCCCCCCCCCCCC)N(C)(C)CL | ||
CHEM : | |||
MOL FOR: C16 H35 CL1 N1 | MW | Max | |
MOL WT : 276.92 | 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) : 0.222 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.70 (BAF = 5.05 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 1.66 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 1.66 | |||
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 | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 1.66 (KowWin estimate) | 0.3073 | 0.5087 | |||
MolWt| * | Molecular Weight Parameter | | -0.7101 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.6546 | |||
RESULT | Bio Half-Life (days) | | 0.2215 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 3.129 /day (10 gram fish) | |||
kM (Rate Constant): 1.759 /day (100 gram fish) | |||
kM (Rate Constant): 0.9894 /day (1 kg fish) | |||
kM (Rate Constant): 0.5564 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.703 (BCF = 5.048 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.703 (BAF = 5.048 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.581 (BCF = 3.809 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.581 (BAF = 3.809 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.543 (BCF = 3.49 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.543 (BAF = 3.49 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 0.758 (BCF = 5.729 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.765 (BAF = 5.818 L/kg wet-wt) | |||
C16 DMAC | SMILES : C(CCCCCCCCCCCCCCC)N(C)(C)CL | ||
CHEM : | |||
MOL FOR: C18 H39 CL1 N1 | MW | Max | |
MOL WT : 304.97 | 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) : 0.42 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.56 (BAF = 36.1 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 2.64 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 2.64 | |||
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 | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 2.64 (KowWin estimate) | 0.3073 | 0.8106 | |||
MolWt| * | Molecular Weight Parameter | | -0.7820 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.3763 | |||
RESULT | Bio Half-Life (days) | | 0.4205 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 1.648 /day (10 gram fish) | |||
kM (Rate Constant): 0.927 /day (100 gram fish) | |||
kM (Rate Constant): 0.5213 /day (1 kg fish) | |||
kM (Rate Constant): 0.2931 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.557 (BCF = 36.09 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.557 (BAF = 36.09 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.428 (BCF = 26.81 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.428 (BAF = 26.82 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 1.383 (BCF = 24.16 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.384 (BAF = 24.18 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 1.674 (BCF = 47.25 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.702 (BAF = 50.39 L/kg wet-wt) | |||
C12 HEDMAC | SMILES : CCCCCCCCCCCCN(CL)(C)(C)CCO | ||
CHEM : | |||
MOL FOR: C16 H36 CL1 N1 O1 | MW | Max | |
MOL WT : 293.92 | 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) : 0.0642 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.01 (BAF = 1.03 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 0.25 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 0.25 | |||
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 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 0.25 (KowWin estimate) | 0.3073 | 0.0758 | |||
MolWt| * | Molecular Weight Parameter | | -0.7537 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -1.1927 | |||
RESULT | Bio Half-Life (days) | | 0.06417 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 10.8 /day (10 gram fish) | |||
kM (Rate Constant): 6.074 /day (100 gram fish) | |||
kM (Rate Constant): 3.416 /day (1 kg fish) | |||
kM (Rate Constant): 1.921 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.012 (BCF = 1.028 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.012 (BAF = 1.028 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.014 (BCF = 1.034 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.014 (BAF = 1.034 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.014 (BCF = 1.032 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.014 (BAF = 1.032 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 0.034 (BCF = 1.082 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.035 (BAF = 1.084 L/kg wet-wt) | |||
C14 HEDMAC | |||
SMILES : CCCCCCCCCCCCCCN(CL)(C)(C)CCO | |||
CHEM : | |||
MOL FOR: C18 H40 CL1 N1 O1 | MW | Max | |
MOL WT : 321.98 | 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) : 0.122 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.37 (BAF = 2.35 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 1.23 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 1.23 | |||
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 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 1.23 (KowWin estimate) | 0.3073 | 0.3777 | |||
MolWt| * | Molecular Weight Parameter | | -0.8257 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.9143 | |||
RESULT | Bio Half-Life (days) | | 0.1218 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 5.691 /day (10 gram fish) | |||
kM (Rate Constant): 3.2 /day (100 gram fish) | |||
kM (Rate Constant): 1.8 /day (1 kg fish) | |||
kM (Rate Constant): 1.012 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.372 (BCF = 2.354 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.372 (BAF = 2.354 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.296 (BCF = 1.975 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.296 (BAF = 1.975 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.272 (BCF = 1.871 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.272 (BAF = 1.871 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 0.432 (BCF = 2.705 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.436 (BAF = 2.732 L/kg wet-wt) | |||
C16 HEDMAC | SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)CCO | ||
CHEM : | |||
MOL FOR: C20 H44 CL1 N1 O1 | MW | Max | |
MOL WT : 350.03 | 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) : 0.231 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.16 (BAF = 14.4 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 2.21 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 2.21 | |||
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 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | |||
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 2.21 (KowWin estimate) | 0.3073 | 0.6796 | |||
MolWt| * | Molecular Weight Parameter | | -0.8976 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.6360 | |||
RESULT | Bio Half-Life (days) | | 0.2312 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 2.998 /day (10 gram fish) | |||
kM (Rate Constant): 1.686 /day (100 gram fish) | |||
kM (Rate Constant): 0.9481 /day (1 kg fish) | |||
kM (Rate Constant): 0.5332 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.159 (BCF = 14.43 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.159 (BAF = 14.43 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.032 (BCF = 10.76 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.032 (BAF = 10.76 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.989 (BCF = 9.739 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.989 (BAF = 9.742 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 1.262 (BCF = 18.27 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.275 (BAF = 18.85 L/kg wet-wt) | |||
C12 bis-HEMAC | SMILES : CCCCCCCCCCCCN(CL)(C)(CCO)CCO | ||
CHEM : | |||
MOL FOR: C17 H38 CL1 N1 O2 | MW | Max | |
MOL WT : 323.95 | 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) : 0.0198 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.916 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : -0.32 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: -0.32 | |||
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 | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | |||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | |||
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = -0.32 (KowWin estimate) | 0.3073 | -0.0985 | |||
MolWt| * | Molecular Weight Parameter | | -0.8307 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -1.7023 | |||
RESULT | Bio Half-Life (days) | | 0.01985 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 34.92 /day (10 gram fish) | |||
kM (Rate Constant): 19.64 /day (100 gram fish) | |||
kM (Rate Constant): 11.04 /day (1 kg fish) | |||
kM (Rate Constant): 6.21 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = -0.038 (BCF = 0.9156 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = -0.038 (BAF = 0.9156 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = -0.021 (BCF = 0.9521 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = -0.021 (BAF = 0.9521 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = -0.018 (BCF = 0.9597 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = -0.018 (BAF = 0.9597 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = -0.025 (BCF = 0.9441 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = -0.025 (BAF = 0.9448 L/kg wet-wt) | |||
C14 bis-HEMAC | SMILES : CCCCCCCCCCCCCCN(CL)(C)(CCO)CCO | ||
CHEM : | |||
MOL FOR: C19 H42 CL1 N1 O2 | MW | Max | |
MOL WT : 352.01 | 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) : 0.0377 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 0.07 (BAF = 1.18 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 0.66 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 0.66 | |||
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 | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | |||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | |||
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112 | |||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | |||
L Kow| * | Log Kow = 0.66 (KowWin estimate) | 0.3073 | 0.2033 | |||
MolWt| * | Molecular Weight Parameter | | -0.9027 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -1.4240 | |||
RESULT | Bio Half-Life (days) | | 0.03767 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 18.4 /day (10 gram fish) | |||
kM (Rate Constant): 10.35 /day (100 gram fish) | |||
kM (Rate Constant): 5.819 /day (1 kg fish) | |||
kM (Rate Constant): 3.272 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 0.073 (BCF = 1.183 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.073 (BAF = 1.183 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 0.068 (BCF = 1.169 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 0.068 (BAF = 1.169 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 0.064 (BCF = 1.159 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 0.064 (BAF = 1.159 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 0.141 (BCF = 1.384 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 0.143 (BAF = 1.39 L/kg wet-wt) | |||
C12-14 dimethylamine | SMILES : CCCCCCCCCCCCN(C)C | ||
CHEM : | |||
MOL FOR: C14 H31 N1 | MW | Max | |
MOL WT : 213.41 | ID | 959.2 | |
--------------------------------- 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) | |||
Alcohol, C12-16 | SMILES : CCCCCCCCCCCCO | ||
CHEM : | |||
MOL FOR: C12 H26 O1 | MW | Max | |
MOL WT : 186.34 | ID | 959.2 | |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 1.68 (BCF = 47.6 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 1.11 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 2.65 (BAF = 445 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 4.77 | ID | 11.26 | |
Log Kow (experimental): 5.13 | |||
Log Kow used by BCF estimates: 5.13 | |||
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 = 1.677 (BCF = 47.59 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 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | |||
Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661 | |||
L Kow| * | Log Kow = 5.13 (experimental ) | 0.3073 | 1.5767 | |||
MolWt| * | Molecular Weight Parameter | | -0.4778 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | 0.0455 | |||
RESULT | Bio Half-Life (days) | | 1.11 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 0.6242 /day (10 gram fish) | |||
kM (Rate Constant): 0.351 /day (100 gram fish) | |||
kM (Rate Constant): 0.1974 /day (1 kg fish) | |||
kM (Rate Constant): 0.111 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 2.645 (BCF = 441.5 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 2.649 (BAF = 445.4 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 2.768 (BCF = 586.7 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 2.810 (BAF = 645.1 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 2.804 (BCF = 636.2 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 2.953 (BAF = 896.5 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.988 (BCF = 9717 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 5.245 (BAF = 1.758e+005 L/kg wet-wt) | |||
Alcohol, C12-16, ethoxylared, 1EO | SMILES : CCCCCCCCCCCCCOCCO | ||
CHEM : | |||
MOL FOR: C15 H32 O2 | MW | Max | |
MOL WT : 244.42 | ID | 959.2 | |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 1.58 (BCF = 38.3 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 0.798 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 2.51 (BAF = 322 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 4.99 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 4.99 | |||
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 = 1.583 (BCF = 38.26 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 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 1 | Aliphatic ether [C-O-C] | -0.0232 | -0.0232 | |||
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | |||
Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | |||
L Kow| * | Log Kow = 4.99 (KowWin estimate) | 0.3073 | 1.5326 | |||
MolWt| * | Molecular Weight Parameter | | -0.6268 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.0982 | |||
RESULT | Bio Half-Life (days) | | 0.7976 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 0.8691 /day (10 gram fish) | |||
kM (Rate Constant): 0.4887 /day (100 gram fish) | |||
kM (Rate Constant): 0.2748 /day (1 kg fish) | |||
kM (Rate Constant): 0.1545 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 2.507 (BCF = 321.1 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 2.508 (BAF = 322.1 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 2.630 (BCF = 426.2 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 2.652 (BAF = 448.3 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 2.665 (BCF = 462.1 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 2.762 (BAF = 577.9 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.887 (BCF = 7703 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 5.010 (BAF = 1.024e+005 L/kg wet-wt) |
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 wt-wt from the read across study has been considered further for hazard/risk assessment
Key value for chemical safety assessment
- BCF (aquatic species):
- 79 L/kg ww
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) 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 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 HEDMAC was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). The Arnot-Gobas method, which takes into account mitigating factors, like growth dilution and metabolic biotransformations, is considered to be more realistic or accurate method for the BCF predictions. Therefore, the Arnot-Gobas method was used preferentially for the BCF predictions whenever feasible except for ionic, pigments and dyes, perfluorinated substances, for which the method is not recommended as of now,. As the test substance is an UVCB majorly containing ionic constituents (e.g.,dimethyl ammonium chloride (DMAC),hydroxyethyl dimethyl ammonium chloride (HEDMAC) and dihydroxyethyl methyl ammonium choride (DHEMAC) constituents) with only two non-ionic constituents which are the residual alcohols, the BCF values were predicted using regression-based and Arnot-Gobas BAF-BCF models respectively and using SMILES codes as the input parameter. Using the respective models, the BCF values for the constituents ranged from 70.8 to 441.5 L/kg ww (log BCF: 1.85 to 2.64), 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 could be structurally categorized into three classes of constituents (i.e., DMAC, HEDMAC and DHEMAC), whose structural differences are no more limited to only carbon chain length variations, a weighted average value has not been considered further to dampen the errors in predictions (if any). Overall, considering 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.
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 Coco TMAC and C12-16 ADBAC, concluded the substances to show low potential for bioaccumulation, based on the results from the above study (Fackler, 1989) and an additional read across to DDAC for the Coco TMAC's assessment ((ECHA biocides assessment report, 2015, 2016). The report concluded the following in the Coco TMAC assessment report:“Coco alkyltrimethylammonium chloride is readily biodegradable, is rapidly excreted and does not accumulate in mammals, and it adsorbs onto the fish surface where its irritating action is expressed (therefore accumulation is more related to the concentration of the administered solution). Based on these properties’ bioaccumulation is not expected to be of concern for ATMAC/TMAC. An experimental BCFwhole body of 81 L/kg was determined in a flow-through test with Lepomis machrochirus and the read across substance DDAC (Lonza Cologne GmbH and Akzo Nobel Surface Chemistry AB, same study). A very similar result was obtained for the other quaternary ammonium compound benzyl-C12-16-alkyldimethyl ammonium chloride (C12-16-BKC/ADBAC) in a fish bioconcentration test, which gave a BCFwhole body = 79 L/kg (Akzo Nobel Surface Chemistry AB, access to Lonza Cologne GmbH study). Being both studies equally reliable, the BCFwhole body = 81 L/kg is chosen because related to the lead read across substance (DDAC) and it is slightly higher than the C12-16 BKC/ADBAC endpoint.”
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 wt-wt from the read across study has been considered further for hazard/risk assessment.
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