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EC number: 269-642-9 | CAS number: 68308-30-5
- 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:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
BCFBAF v3.01, Arnot-Gobas method
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: BCFBAF v3.01
Full reference and details of the used formulas can be found in:
1. Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and
Combinatorial Science 22: 337-345.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- other: aqueous and dietary
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Kow of: 20.51 (Constituent 1) / 22.47 (Constituent 4) / 18.54 (Constituent 5) (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Remarks:
- Constituent 1
- Type:
- other: log BCF
- Value:
- -0.049 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Remarks:
- Constituent 1
- Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Remarks:
- Constituent 4
- Type:
- other: log BCF
- Value:
- -0.049 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Remarks:
- Constituent 4
- Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Remarks:
- Constituent 5
- Type:
- other: log BCF
- Value:
- -0.049 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Remarks:
- Constituent 5
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
BCFBAF v3.01, regression-based method
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: BCFBAF v3.01
Full reference and details of the used formulas can be found in:
1. Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
2. Meylan,WM, Howard,PH, Boethling,RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient.Environ. Toxicol. Chem. 18(4): 664-672 (1999).
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Kow of: 20.51 (Constituent 1) / 22.47 (Constituent 4) / 18.54 (Constituent 5) (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- other: log BCF
- Value:
- 0.5 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- other: log BCF
- Value:
- 0.5 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
- Type:
- other: log BCF
- Value:
- 0.5 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.3
2. MODEL (incl. version number)
CAESAR v 2.1.14
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: Vega v1.1.3
- Model(s) used: CAESAR BCF Model version 2.1.14
Full reference and details of the used formulas can be found in:
Zhao, C., Boriani, E., Chana, A., Roncaglioni,A., Benfenati, E. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere (2008), 73, 1701-1707.
Lombardo A, Roncaglioni A, Boriani E, Milan C, Benfenati E. Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish. Chemistry Central Journal (2010), 4 (Suppl 1).
Todeschini R. and Consonni V., Molecular Descriptors for Chemoinformatics, Wiley-VCH, (2009).
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Justification for method:
- minimised test method used to support BCF estimates based on QSAR
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, CAESAR v 2.1.14
- Result based on calculated log Pow of: 10.69 (Constituent 1) / 11.33 (Constituent 4) / 10.02 (Constituent 5) - Type:
- BCF
- Value:
- 1 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- other: log BCF
- Value:
- 0.01 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- BCF
- Value:
- 0.98 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- other: log BCF
- Value:
- -0.01 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- BCF
- Value:
- 1 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
- Type:
- other: log BCF
- Value:
- 0.06 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.3
2. MODEL (incl. version number)
BCF KNN/Read-Across v1.1.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- 1. SOFTWARE
Vega version 1.1.3
2. MODEL (incl. version number)
BCF KNN/Read-Across v1.1.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: VegaNIC version 1.1.3, BCF KNN/Read-Across version 1.1.0 - Type:
- other: log BCF
- Value:
- 1.41 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- other: log BCF
- Value:
- 1.45 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- other: log BCF
- Value:
- 1.37 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.3
2. MODEL (incl. version number)
BCF Meylan Model v1.0.3
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: Vega v1.1.3
- Model(s) used: BCF Meylan Model version 1.0.3
Full reference and details of the used formulas can be found in:
Meylan W.M., Howard P.H., Boethling R.S. et al. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water
Partition Coefficient. 1999, Environ. Toxicol. Chem. 18(4): 664-672
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Vehicle:
- no
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Justification for method:
- minimised test method used to support BCF estimates based on QSAR
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, Meylan Model version 1.0.3
- Result based on calculated log Pow of: 20.51 (Constituent 1) / 22.47 (Constituent 4) / 18.54 (Constituent 5) - Type:
- BCF
- Value:
- 3 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- other: log BCF
- Value:
- 0.5 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 1
- Type:
- BCF
- Value:
- 3 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- other: log BCF
- Value:
- 0.5 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 4
- Type:
- BCF
- Value:
- 3 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
- Type:
- other: log BCF
- Value:
- 0.5 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other:
- Remarks:
- Constituent 5
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
BCF = 0.89 – 28.18 L/kg (QSARs with EPI Suite v4.11 and VEGA v1.1.3)
log BCF = -0.05 – 1.45 (QSARs with EPI Suite v4.11 and VEGA v1.1.3)
Key value for chemical safety assessment
Additional information
There are no experimental studies available, in which the bioaccumulation potential of Fatty acids, montan-wax, stearyl esters (CAS 68308-30-5) was assessed. For animal welfare reasons, the potential for bioaccumulation was predicted with five different (Q)SAR models in terms of the bioconcentration factor (BCF, in L/kg) for aquatic organisms. The following models were applied:
- EPI Suite v4.11, BCFBAF v.3.01 regression-based estimate
- EPI Suite v4.11, BCFBAF v.3.01 Arnot-Gobas including biotransformation for fish (upper trophic)
- VEGA v1.1.3, CAESAR v2.1.14
- VEGA v1.1.3, Meylan v1.0.3
- VEGA v1.1.3, KNN/Read-Across v.1.1.0
Since Fatty acids, montan-wax, stearyl esters (CAS 68308-30-5) is a UVCB substance, BCF values were predicted for the three main constituents. The obtained (Q)SAR results are summarized in Table 1.
The three constituents were not compliant with the applicability domains of the models (for more details see section “overall remarks, attachments” in the respective robust study summaries). However, all constituents have very high log Kow values (log Kow > 10) and do not belong to particular categories of substances whose bioaccumulation behavior is explained by factors other than log Kow. Therefore, the high log Kow values estimated for these constituents lead to a decrease in their biaccumulation potential, in accordance with the obtained low BCF predictions. Furthermore, VEGA-CAESAR model found carbonyl-related structural features which were usually related to high hydrophilicity and present in non-bioaccumulative compounds of the model training set. Consequently, the BCF predictions of all constituents are considered acceptable in a weight-of-evidence approach according to REACh regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.
According to section 1 of Annex XIII to the REACH regulation (EC) No 1907/2006, a substance fulfills the bioaccumulation criterion (B) when the BCF in aquatic species is > 2000 L/kg and fulfills the ”very bioaccumulative” criterion (vB) when the BCF in aquatic species is > 5000 L/kg.
All models consistently predicted BCF values of clearly < 2000 L/kg (maximum BCF value of 28.18), which, considered collectively, is deemed a sufficiently reliable indication that the substance is not likely to fulfill the criterion for “bioaccumulative” (B) or “very bioaccumulative” (vB).
Therefore, based on the predicted bioconcentration factors for aquatic organisms, it is concluded that Fatty acids, montan-wax, stearyl esters (CAS 68308-30-5) has a low potential for bioaccumulation.
Table 1. Summary of QSAR predictions for the bioaccumulation potential of the target substance.
model |
constituent 1 |
constituent 4 |
constituent 5 |
|
C44 H88 O2 Mw = 649.19 |
C48 H96 O2 Mw = 705.30 |
C40 H80 O2 593.08 |
EPI Suite |
|
|
|
BCFBAF v3.01 regression-based |
log BCF = 0.50 BCF = 3.16 L/kg wet-wt outside AD |
log BCF = 0.50 BCF = 3.16 L/kg wet-wt outside AD |
log BCF = 0.50 BCF = 3.16 L/kg wet-wt outside AD |
BCFBAF v3.01 Arnot-Gobas, upper trophic |
log BCF/BAF = -0.05 BCF/BAF = 0.89 L/kg wet-wt outside AD |
log BCF/BAF = -0.05 BCF/BAF = 0.89 L/kg wet-wt outside AD |
log BCF/BAF = -0.05 BCF/BAF = 0.89 L/kg wet-wt outside AD |
VEGA |
|
|
|
CAESAR v2.1.14 |
log BCF = 0.01 BCF = 1.0 L/kg outside AD structural alert: C=O |
log BCF = -0.01 BCF = 0.98 L/kg outside AD structural alert: C=O |
log BCF = 0.06 BCF = 1.0 L/kg outside AD structural alert: C=O |
Meylan v1.0.3 |
log BCF = 0.5 BCF = 3.0 L/kg outside AD |
log BCF = 0.5 BCF = 3.0 L/kg outside AD |
log BCF = 0.5 BCF = 3.0 L/kg outside AD |
KNN/Read-Across v1.1.0 |
log BCF = 1.41 outside AD |
log BCF = 1.45 outside AD |
log BCF = 1.37 outside AD |
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