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EC number: 271-843-1 | CAS number: 68609-93-8
- 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:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 16 March 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. Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4 , 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program.
- Justification for method:
- other:
- Details on estimation of bioconcentration:
- 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 only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4 , 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program.
- Key result
- Type:
- BCF
- Value:
- ca. 3.16 - ca. 70.8 other: L/kg ww
- Basis:
- whole body w.w.
- Calculation basis:
- other: Log Kow/ regression-based method
- Remarks on result:
- other: log BCF: 0.5 to 1.85
- Remarks:
- low bioaccumulation potential
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the log Kow-based regression methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), the BCF values for the different constituents ranged from 3.16 to 70.8 L/kg ww (log BCF: 0.50 to 1.85), indicating a low bioaccumulation potential.
- Executive summary:
The Bioconcentration factor (BCF) value of test substance, was predicted using regression-based BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4 , 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program. The BCF values for the different constituents ranged from 3.16 to 70.8 L/kg ww (log BCF: 0.50 to 1.85), indicating a low bioaccumulation potential. On comparing with domain descriptors, except the constituent 3 (trimers) for MW, all the other constituents were within the MW as well as log kow descriptors domain criteria as defined in the BCFBAF user guide of EPISuite. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with moderate confidence.
Reference
Predicted value:
The estimated BCF values for the different constituents using the regression-based method were as follows:
Constituent | Concentration range | SMILES_without charge | Molecular Weight | Log D | BCFBAF v.3.02: BCF -using log D | log BCF |
Potassium oleic acid sulfonate monomers | >=20 - <=35 % (w/w) | CCCCCCCCC(C(O)CCCCCCCC(O)=O)S(O)(=O)=O | 380.54 | pH 4: 2.08 | 70.80 | 1.85 |
380.54 | pH 7:-0.19 | 70.80 | 1.85 | |||
380.54 | pH 9: -1.3 | 70.80 | 1.85 | |||
Potassium oleic acid sulfonate dimers | >=30 - <=45 % (w/w) | CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | 743.07 | pH 4: 4.9 | 70.80 | 1.85 |
743.07 | pH 7: 2.65 | 70.80 | 1.85 | |||
743.07 | pH 9: 1.53 | 70.80 | 1.85 | |||
Potassium oleic acid sulfonate trimers | >=20 - <=35 % (w/w) | CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(O)= O)C(CCCCCCCC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O |
1119.63 | pH 4: 7.8 | 70.80 | 1.85 |
1119.63 | pH 7: 5.53 | 70.80 | 1.85 | |||
1119.63 | pH 9: 4.4 | 70.80 | 1.85 | |||
Fatty acids, C16-18 and C18-unsatd. | >=0 - <12 % (w/w) | CCCCCCCC=CCCCCCCCCC(=O)O | 282.47 | pH 4: 6.74 | 56.20 | 1.75 |
282.47 | pH 7: 4.8 | 3.16 | 0.50 | |||
282.47 | pH 9: 3.39 | 3.16 | 0.50 | |||
Potassium sulphate | >=0 - <4 % (w/w) | OS(O)(=O)=O | 389.27 | pH 4: -5.14 | OD | OD |
389.27 | pH 7: -5.6 | |||||
389.27 | pH 9: -5.6 |
Details on result | ||||||
pH: 4 | pH: 7 | pH: 9 | ||||
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O | ||||
CHEM : | CHEM : | CHEM : | ||||
MOL FOR: C18 H36 O6 S1 | MOL FOR: C18 H36 O6 S1 | MOL FOR: C18 H36 O6 S1 | ||||
MOL WT : 380.54 | Max MW | 991.8 | MOL WT : 380.54 | Max MW | 991.8 | MOL WT : 380.54 |
--------------------------------- BCFBAF v3.01 -------------------------------- | MW | ID | --------------------------------- BCFBAF v3.01 -------------------------------- | MW | ID | --------------------------------- BCFBAF v3.01 -------------------------------- |
Summary Results: | Summary Results: | Summary Results: | ||||
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||||
Biotransformation Half-Life (days) : 0.0479 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.00961 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.00438 (normalized to 10 g fish) | ||||
Log BAF (Arnot-Gobas upper trophic): 0.84 (BAF = 6.88 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.912 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.894 L/kg wet-wt) | ||||
============================= | ============================= | ============================= | ||||
BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | ||||
============================= | ============================= | ============================= | ||||
Log Kow (estimated) : 3.12 | Log Kow (estimated) : 3.12 | Log Kow (estimated) : 3.12 | ||||
Log Kow (experimental): not available from database | Log Kow (experimental): not available from database | Log Kow (experimental): not available from database | ||||
Log Kow used by BCF estimates: 2.08 (user entered) | Log Kow used by BCF estimates: -0.19 (user entered) | Log Kow used by BCF estimates: -1.30 (user entered) | ||||
Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | ||||
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||||
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||||
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | ||||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | ||||
Frag | 1 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | Frag | 1 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | Frag | 1 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | ||||
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | ||||
Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | ||||
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | ||||
L Kow| * | Log Kow = 2.08 (user-entered ) | 0.3073 | 0.6393 | L Kow| * | Log Kow = -0.19 (user-entered ) | 0.3073 | -0.0584 | L Kow| * | Log Kow = -1.30 (user-entered ) | 0.3073 | -0.3995 | ||||
MolWt| * | Molecular Weight Parameter | | -0.9758 | MolWt| * | Molecular Weight Parameter | | -0.9758 | MolWt| * | Molecular Weight Parameter | | -0.9758 | ||||
Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
RESULT | LOG Bio Half-Life (days) | | -1.3195 | RESULT | LOG Bio Half-Life (days) | | -2.0172 | RESULT | LOG Bio Half-Life (days) | | -2.3583 | ||||
RESULT | Bio Half-Life (days) | | 0.04792 | RESULT | Bio Half-Life (days) | |0.009612 | RESULT | Bio Half-Life (days) | |0.004382 | ||||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
Biotransformation Rate Constant: | Biotransformation Rate Constant: | Biotransformation Rate Constant: | ||||
kM (Rate Constant): 14.47 /day (10 gram fish) | kM (Rate Constant): 72.11 /day (10 gram fish) | kM (Rate Constant): 125 /day (10 gram fish) ** | ||||
kM (Rate Constant): 8.135 /day (100 gram fish) | kM (Rate Constant): 40.55 /day (100 gram fish) | kM (Rate Constant): 70.29 /day (100 gram fish) ** | ||||
kM (Rate Constant): 4.574 /day (1 kg fish) | kM (Rate Constant): 22.8 /day (1 kg fish) | kM (Rate Constant): 39.53 /day (1 kg fish) ** | ||||
kM (Rate Constant): 2.572 /day (10 kg fish) | kM (Rate Constant): 12.82 /day (10 kg fish) | kM (Rate Constant): 22.23 /day (10 kg fish) ** | ||||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ** Predicted value exceeds theoretical whole body maximum value. | ||||
Estimated Log BCF (upper trophic) = 0.837 (BCF = 6.877 L/kg wet-wt) | Estimated Log BCF (upper trophic) = -0.040 (BCF = 0.9121 L/kg wet-wt) | kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish | ||||
Estimated Log BAF (upper trophic) = 0.837 (BAF = 6.877 L/kg wet-wt) | Estimated Log BAF (upper trophic) = -0.040 (BAF = 0.9121 L/kg wet-wt) | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||||
Estimated Log BCF (mid trophic) = 0.799 (BCF = 6.294 L/kg wet-wt) | Estimated Log BCF (mid trophic) = -0.022 (BCF = 0.9514 L/kg wet-wt) | Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.894 L/kg wet-wt) | ||||
Estimated Log BAF (mid trophic) = 0.799 (BAF = 6.294 L/kg wet-wt) | Estimated Log BAF (mid trophic) = -0.022 (BAF = 0.9514 L/kg wet-wt) | Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.894 L/kg wet-wt) | ||||
Estimated Log BCF (lower trophic) = 0.777 (BCF = 5.989 L/kg wet-wt) | Estimated Log BCF (lower trophic) = -0.018 (BCF = 0.9598 L/kg wet-wt) | Estimated Log BCF (mid trophic) = -0.030 (BCF = 0.9326 L/kg wet-wt) | ||||
Estimated Log BAF (lower trophic) = 0.777 (BAF = 5.989 L/kg wet-wt) | Estimated Log BAF (lower trophic) = -0.018 (BAF = 0.9598 L/kg wet-wt) | Estimated Log BAF (mid trophic) = -0.030 (BAF = 0.9326 L/kg wet-wt) | ||||
Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.9413 L/kg wet-wt) | ||||||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Estimated Log BAF (lower trophic) = -0.026 (BAF = 0.9413 L/kg wet-wt) | ||||
Estimated Log BCF (upper trophic) = 1.138 (BCF = 13.75 L/kg wet-wt) | Estimated Log BCF (upper trophic) = -0.017 (BCF = 0.9621 L/kg wet-wt) | |||||
Estimated Log BAF (upper trophic) = 1.149 (BAF = 14.11 L/kg wet-wt) | Estimated Log BAF (upper trophic) = -0.016 (BAF = 0.9629 L/kg wet-wt) | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||||
Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8984 L/kg wet-wt) | ||||||
Estimated Log BAF (upper trophic) = -0.047 (BAF = 0.8984 L/kg wet-wt) | ||||||
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( | ||||
O)(=O)=O | O)(=O)=O | O)(=O)=O | ||||
CHEM : | CHEM : | CHEM : | ||||
MOL FOR: C36 H70 O11 S2 | MOL FOR: C36 H70 O11 S2 | MOL FOR: C36 H70 O11 S2 | ||||
MOL WT : 743.07 | Max MW | 991.8 | MOL WT : 743.07 | Max MW | 991.8 | MOL WT : 743.07 |
--------------------------------- BCFBAF v3.01 -------------------------------- | MW | ID | --------------------------------- BCFBAF v3.01 -------------------------------- | MW | ID | --------------------------------- BCFBAF v3.01 -------------------------------- |
Summary Results: | Summary Results: | Summary Results: | ||||
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||||
Biotransformation Half-Life (days) : 0.0124 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.00252 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.00114 (normalized to 10 g fish) | ||||
Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): 0.59 (BAF = 3.92 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): 0.18 (BAF = 1.51 L/kg wet-wt) | ||||
============================= | ============================= | ============================= | ||||
BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | ||||
============================= | ============================= | ============================= | ||||
Log Kow (estimated) : 9.37 | Log Kow (estimated) : 9.37 | Log Kow (estimated) : 9.37 | ||||
Log Kow (experimental): not available from database | Log Kow (experimental): not available from database | Log Kow (experimental): not available from database | ||||
Log Kow used by BCF estimates: 4.90 (user entered) | Log Kow used by BCF estimates: 2.65 (user entered) | Log Kow used by BCF estimates: 1.53 (user entered) | ||||
Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | ||||
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||||
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||||
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | ||||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | ||||
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | ||||
Frag | 2 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | Frag | 2 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | Frag | 2 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | ||||
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||||
Frag | 28 | -CH2- [linear] | 0.0242 | 0.6772 | Frag | 28 | -CH2- [linear] | 0.0242 | 0.6772 | Frag | 28 | -CH2- [linear] | 0.0242 | 0.6772 | ||||
Frag | 4 | -CH- [linear] | -0.1912 | -0.7649 | Frag | 4 | -CH- [linear] | -0.1912 | -0.7649 | Frag | 4 | -CH- [linear] | -0.1912 | -0.7649 | ||||
L Kow| * | Log Kow = 4.90 (user-entered ) | 0.3073 | 1.5060 | L Kow| * | Log Kow = 2.65 (user-entered ) | 0.3073 | 0.8145 | L Kow| * | Log Kow = 1.53 (user-entered ) | 0.3073 | 0.4702 | ||||
MolWt| * | Molecular Weight Parameter | | -1.9055 | MolWt| * | Molecular Weight Parameter | | -1.9055 | MolWt| * | Molecular Weight Parameter | | -1.9055 | ||||
Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
RESULT | LOG Bio Half-Life (days) | | -1.9076 | RESULT | LOG Bio Half-Life (days) | | -2.5991 | RESULT | LOG Bio Half-Life (days) | | -2.9433 | ||||
RESULT | Bio Half-Life (days) | | 0.01237 | RESULT | Bio Half-Life (days) | |0.002517 | RESULT | Bio Half-Life (days) | |0.001139 | ||||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
Biotransformation Rate Constant: | Biotransformation Rate Constant: | Biotransformation Rate Constant: | ||||
kM (Rate Constant): 25 /day (10 gram fish) ** | kM (Rate Constant): 75 /day (10 gram fish) ** | kM (Rate Constant): 100 /day (10 gram fish) ** | ||||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | kM (Rate Constant): 42.18 /day (100 gram fish) ** | kM (Rate Constant): 56.23 /day (100 gram fish) ** | ||||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | kM (Rate Constant): 23.72 /day (1 kg fish) ** | kM (Rate Constant): 31.62 /day (1 kg fish) ** | ||||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | kM (Rate Constant): 13.34 /day (10 kg fish) ** | kM (Rate Constant): 17.78 /day (10 kg fish) ** | ||||
** Predicted value exceeds theoretical whole body maximum value. | ** Predicted value exceeds theoretical whole body maximum value. | ** Predicted value exceeds theoretical whole body maximum value. | ||||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | kM (Rate Constant) of 75 /day is recommended/applied for 10 g fish | kM (Rate Constant) of 100 /day is recommended/applied for 10 g fish | ||||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||||
Estimated Log BCF (upper trophic) = 1.098 (BCF = 12.53 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 0.593 (BCF = 3.92 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 0.180 (BCF = 1.515 L/kg wet-wt) | ||||
Estimated Log BAF (upper trophic) = 1.098 (BAF = 12.53 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 0.593 (BAF = 3.92 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 0.180 (BAF = 1.515 L/kg wet-wt) | ||||
Estimated Log BCF (mid trophic) = 1.228 (BCF = 16.89 L/kg wet-wt) | Estimated Log BCF (mid trophic) = 0.682 (BCF = 4.809 L/kg wet-wt) | Estimated Log BCF (mid trophic) = 0.216 (BCF = 1.646 L/kg wet-wt) | ||||
Estimated Log BAF (mid trophic) = 1.228 (BAF = 16.91 L/kg wet-wt) | Estimated Log BAF (mid trophic) = 0.682 (BAF = 4.809 L/kg wet-wt) | Estimated Log BAF (mid trophic) = 0.216 (BAF = 1.646 L/kg wet-wt) | ||||
Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.52 L/kg wet-wt) | Estimated Log BCF (lower trophic) = 0.706 (BCF = 5.077 L/kg wet-wt) | Estimated Log BCF (lower trophic) = 0.222 (BCF = 1.669 L/kg wet-wt) | ||||
Estimated Log BAF (lower trophic) = 1.283 (BAF = 19.21 L/kg wet-wt) | Estimated Log BAF (lower trophic) = 0.706 (BAF = 5.078 L/kg wet-wt) | Estimated Log BAF (lower trophic) = 0.222 (BAF = 1.669 L/kg wet-wt) | ||||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||||
Estimated Log BCF (upper trophic) = 3.821 (BCF = 6624 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 1.687 (BCF = 48.6 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 0.655 (BCF = 4.517 L/kg wet-wt) | ||||
Estimated Log BAF (upper trophic) = 4.866 (BAF = 7.343e+004 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 1.715 (BAF = 51.91 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 0.661 (BAF = 4.579 L/kg wet-wt) | ||||
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC | SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC | ||||
CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O | ||||
CHEM : | CHEM : | CHEM : | ||||
MOL FOR: C55 H106 O16 S3 | MOL FOR: C55 H106 O16 S3 | Max MW | 991.8 | MOL FOR: C55 H106 O16 S3 | ||
MOL WT : 1119.63 | Max MW | 991.8 | MOL WT : 1119.63 | MW | OD | MOL WT : 1119.63 |
--------------------------------- BCFBAF v3.01 -------------------------------- | MW | OD | --------------------------------- BCFBAF v3.01 -------------------------------- | --------------------------------- BCFBAF v3.01 -------------------------------- | ||
Summary Results: | Summary Results: | Summary Results: | ||||
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||||
Biotransformation Half-Life (days) : 0.00329 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.00066 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.000297 (normalized to 10 g fish) | ||||
Log BAF (Arnot-Gobas upper trophic): 0.23 (BAF = 1.71 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): 1.08 (BAF = 11.9 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt) | ||||
============================= | ============================= | ============================= | ||||
BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | ||||
============================= | ============================= | ============================= | ||||
Log Kow (estimated) : 16.10 | Log Kow (estimated) : 16.10 | Log Kow (estimated) : 16.10 | ||||
Log Kow (experimental): not available from database | Log Kow (experimental): not available from database | Log Kow (experimental): not available from database | ||||
Log Kow used by BCF estimates: 7.80 (user entered) | Log Kow used by BCF estimates: 5.53 (user entered) | Log Kow used by BCF estimates: 4.40 (user entered) | ||||
Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | ||||
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||||
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024 | Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024 | Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024 | ||||
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | ||||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | ||||
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211 | Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211 | Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211 | ||||
Frag | 3 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | Frag | 3 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | Frag | 3 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000 | ||||
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||||
Frag | 43 | -CH2- [linear] | 0.0242 | 1.0400 | Frag | 43 | -CH2- [linear] | 0.0242 | 1.0400 | Frag | 43 | -CH2- [linear] | 0.0242 | 1.0400 | ||||
Frag | 6 | -CH- [linear] | -0.1912 | -1.1474 | Frag | 6 | -CH- [linear] | -0.1912 | -1.1474 | Frag | 6 | -CH- [linear] | -0.1912 | -1.1474 | ||||
L Kow| * | Log Kow = 7.80 (user-entered ) | 0.3073 | 2.3973 | L Kow| * | Log Kow = 5.53 (user-entered ) | 0.3073 | 1.6996 | L Kow| * | Log Kow = 4.40 (user-entered ) | 0.3073 | 1.3523 | ||||
MolWt| * | Molecular Weight Parameter | | -2.8711 | MolWt| * | Molecular Weight Parameter | | -2.8711 | MolWt| * | Molecular Weight Parameter | | -2.8711 | ||||
Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
RESULT | LOG Bio Half-Life (days) | | -2.4829 | RESULT | LOG Bio Half-Life (days) | | -3.1805 | RESULT | LOG Bio Half-Life (days) | | -3.5278 | ||||
RESULT | Bio Half-Life (days) | |0.003289 | RESULT | Bio Half-Life (days) | |0.0006599 | RESULT | Bio Half-Life (days) | |0.0002966 | ||||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
Biotransformation Rate Constant: | Biotransformation Rate Constant: | Biotransformation Rate Constant: | ||||
kM (Rate Constant): 25 /day (10 gram fish) ** | kM (Rate Constant): 25 /day (10 gram fish) ** | kM (Rate Constant): 25 /day (10 gram fish) ** | ||||
kM (Rate Constant): 14.06 /day (100 gram fish) ** | kM (Rate Constant): 14.06 /day (100 gram fish) ** | kM (Rate Constant): 14.06 /day (100 gram fish) ** | ||||
kM (Rate Constant): 7.906 /day (1 kg fish) ** | kM (Rate Constant): 7.906 /day (1 kg fish) ** | kM (Rate Constant): 7.906 /day (1 kg fish) ** | ||||
kM (Rate Constant): 4.446 /day (10 kg fish) ** | kM (Rate Constant): 4.446 /day (10 kg fish) ** | kM (Rate Constant): 4.446 /day (10 kg fish) ** | ||||
** Predicted value exceeds theoretical whole body maximum value. | ** Predicted value exceeds theoretical whole body maximum value. | ** Predicted value exceeds theoretical whole body maximum value. | ||||
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | ||||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||||
Estimated Log BCF (upper trophic) = 0.232 (BCF = 1.708 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 1.077 (BCF = 11.94 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 1.100 (BCF = 12.59 L/kg wet-wt) | ||||
Estimated Log BAF (upper trophic) = 0.233 (BAF = 1.708 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 1.077 (BAF = 11.94 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wet-wt) | ||||
Estimated Log BCF (mid trophic) = 0.312 (BCF = 2.051 L/kg wet-wt) | Estimated Log BCF (mid trophic) = 1.207 (BCF = 16.11 L/kg wet-wt) | Estimated Log BCF (mid trophic) = 1.229 (BCF = 16.93 L/kg wet-wt) | ||||
Estimated Log BAF (mid trophic) = 0.410 (BAF = 2.569 L/kg wet-wt) | Estimated Log BAF (mid trophic) = 1.210 (BAF = 16.21 L/kg wet-wt) | Estimated Log BAF (mid trophic) = 1.229 (BAF = 16.94 L/kg wet-wt) | ||||
Estimated Log BCF (lower trophic) = 0.337 (BCF = 2.174 L/kg wet-wt) | Estimated Log BCF (lower trophic) = 1.247 (BCF = 17.67 L/kg wet-wt) | Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.54 L/kg wet-wt) | ||||
Estimated Log BAF (lower trophic) = 1.230 (BAF = 16.96 L/kg wet-wt) | Estimated Log BAF (lower trophic) = 1.310 (BAF = 20.43 L/kg wet-wt) | Estimated Log BAF (lower trophic) = 1.273 (BAF = 18.75 L/kg wet-wt) | ||||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||||
Estimated Log BCF (upper trophic) = 3.648 (BCF = 4447 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 4.205 (BCF = 1.602e+004 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 3.393 (BCF = 2469 L/kg wet-wt) | ||||
Estimated Log BAF (upper trophic) = 7.141 (BAF = 1.383e+007 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 5.845 (BAF = 7.003e+005 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 4.016 (BAF = 1.037e+004 L/kg wet-wt) | ||||
SMILES : CCCCCCCC=CCCCCCCCCC(=O)O | SMILES : CCCCCCCC=CCCCCCCCCC(=O)O | SMILES : CCCCCCCC=CCCCCCCCCC(=O)O | ||||
CHEM : | CHEM : | CHEM : | ||||
MOL FOR: C18 H34 O2 | MOL FOR: C18 H34 O2 | Max MW | 991.8 | MOL FOR: C18 H34 O2 | ||
MOL WT : 282.47 | Max MW | 991.8 | MOL WT : 282.47 | MW | ID | MOL WT : 282.47 |
--------------------------------- BCFBAF v3.01 -------------------------------- | MW | ID | --------------------------------- BCFBAF v3.01 -------------------------------- | --------------------------------- BCFBAF v3.01 -------------------------------- | ||
Summary Results: | Summary Results: | Summary Results: | ||||
Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt) | Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | ||||
Biotransformation Half-Life (days) : 10.1 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 2.57 (normalized to 10 g fish) | Biotransformation Half-Life (days) : 0.947 (normalized to 10 g fish) | ||||
Log BAF (Arnot-Gobas upper trophic): 4.54 (BAF = 3.5e+004 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): 2.97 (BAF = 925 L/kg wet-wt) | Log BAF (Arnot-Gobas upper trophic): 2.20 (BAF = 157 L/kg wet-wt) | ||||
============================= | ============================= | ============================= | ||||
BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | BCF (Bioconcentration Factor): | ||||
============================= | ============================= | ============================= | ||||
Log Kow (estimated) : 7.73 | Log Kow (estimated) : 7.73 | Log Kow (estimated) : 7.73 | ||||
Log Kow (experimental): 7.64 | Log Kow (experimental): 7.64 | Log Kow (experimental): 7.64 | ||||
Log Kow used by BCF estimates: 6.74 (user entered) | Log Kow used by BCF estimates: 4.80 (user entered) | Log Kow used by BCF estimates: 3.39 (user entered) | ||||
Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | Equation Used to Make BCF estimate: | ||||
Log BCF = 1.75 (Ionic; Log Kow dependent) | Log BCF = 0.50 (Ionic; Log Kow dependent) | Log BCF = 0.50 (Ionic; Log Kow dependent) | ||||
Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt) | Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt) | Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt) | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | Whole Body Primary Biotransformation Rate Estimate for Fish: | ||||
=========================================================== | =========================================================== | =========================================================== | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ------+-----+--------------------------------------------+---------+--------- | ||||
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | ||||
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | ||||
Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | ||||
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977 | Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977 | Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977 | ||||
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||||
L Kow| * | Log Kow = 6.74 (user-entered ) | 0.3073 | 2.0715 | L Kow| * | Log Kow = 4.80 (user-entered ) | 0.3073 | 1.4752 | L Kow| * | Log Kow = 3.39 (user-entered ) | 0.3073 | 1.0419 | ||||
MolWt| * | Molecular Weight Parameter | | -0.7243 | MolWt| * | Molecular Weight Parameter | | -0.7243 | MolWt| * | Molecular Weight Parameter | | -0.7243 | ||||
Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | Const| * | Equation Constant | | -1.5371 | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
RESULT | LOG Bio Half-Life (days) | | 1.0059 | RESULT | LOG Bio Half-Life (days) | | 0.4097 | RESULT | LOG Bio Half-Life (days) | | -0.0237 | ||||
RESULT | Bio Half-Life (days) | | 10.14 | RESULT | Bio Half-Life (days) | | 2.568 | RESULT | Bio Half-Life (days) | | 0.9469 | ||||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||||
============+============================================+=========+========= | ============+============================================+=========+========= | ============+============================================+=========+========= | ||||
Biotransformation Rate Constant: | Biotransformation Rate Constant: | Biotransformation Rate Constant: | ||||
kM (Rate Constant): 0.06838 /day (10 gram fish) | kM (Rate Constant): 0.2699 /day (10 gram fish) | kM (Rate Constant): 0.732 /day (10 gram fish) | ||||
kM (Rate Constant): 0.03845 /day (100 gram fish) | kM (Rate Constant): 0.1518 /day (100 gram fish) | kM (Rate Constant): 0.4116 /day (100 gram fish) | ||||
kM (Rate Constant): 0.02162 /day (1 kg fish) | kM (Rate Constant): 0.08534 /day (1 kg fish) | kM (Rate Constant): 0.2315 /day (1 kg fish) | ||||
kM (Rate Constant): 0.01216 /day (10 kg fish) | kM (Rate Constant): 0.04799 /day (10 kg fish) | kM (Rate Constant): 0.1302 /day (10 kg fish) | ||||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||||
Estimated Log BCF (upper trophic) = 3.247 (BCF = 1765 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 2.957 (BCF = 906.1 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 2.196 (BCF = 156.9 L/kg wet-wt) | ||||
Estimated Log BAF (upper trophic) = 4.545 (BAF = 3.504e+004 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 2.966 (BAF = 925 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 2.196 (BAF = 156.9 L/kg wet-wt) | ||||
Estimated Log BCF (mid trophic) = 3.389 (BCF = 2451 L/kg wet-wt) | Estimated Log BCF (mid trophic) = 3.034 (BCF = 1082 L/kg wet-wt) | Estimated Log BCF (mid trophic) = 2.109 (BCF = 128.5 L/kg wet-wt) | ||||
Estimated Log BAF (mid trophic) = 4.852 (BAF = 7.109e+004 L/kg wet-wt) | Estimated Log BAF (mid trophic) = 3.078 (BAF = 1196 L/kg wet-wt) | Estimated Log BAF (mid trophic) = 2.110 (BAF = 128.7 L/kg wet-wt) | ||||
Estimated Log BCF (lower trophic) = 3.432 (BCF = 2706 L/kg wet-wt) | Estimated Log BCF (lower trophic) = 3.049 (BCF = 1119 L/kg wet-wt) | Estimated Log BCF (lower trophic) = 2.073 (BCF = 118.2 L/kg wet-wt) | ||||
Estimated Log BAF (lower trophic) = 5.037 (BAF = 1.089e+005 L/kg wet-wt) | Estimated Log BAF (lower trophic) = 3.158 (BAF = 1439 L/kg wet-wt) | Estimated Log BAF (lower trophic) = 2.076 (BAF = 119 L/kg wet-wt) | ||||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||||
Estimated Log BCF (upper trophic) = 4.192 (BCF = 1.557e+004 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 3.742 (BCF = 5515 L/kg wet-wt) | Estimated Log BCF (upper trophic) = 2.417 (BCF = 261.2 L/kg wet-wt) | ||||
Estimated Log BAF (upper trophic) = 6.981 (BAF = 9.575e+006 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 4.697 (BAF = 4.972e+004 L/kg wet-wt) | Estimated Log BAF (upper trophic) = 2.539 (BAF = 345.7 L/kg wet-wt) |
Description of key information
Key value for chemical safety assessment
- BCF (aquatic species):
- 70.8 L/kg ww
Additional information
The bioconcentration factor (BCF) of the test substance was predicted using regression-based BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4, 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program. The BCF values for the different constituents ranged from 3.16 to 70.8 L/kg ww (log BCF: 0.50 to 1.85), indicating a low bioaccumulation potential. On comparing with domain descriptors, except the constituent 3 (trimers) for MW, all the other constituents were within the MW as well as log kow descriptors domain criteria as defined in the BCFBAF user guide of EPISuite. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with moderate confidence.
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