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EC number: 947-919-1 | 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
ALogP Model v. 1.0.0
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. - Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA 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: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 compounds) has been considered, setting all molecules as belonging to the test set.
- 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
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 13.31
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
Meylan/Kowwin v. 1.1.4
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. - Reason / purpose for cross-reference:
- reference to same study
- 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: Meylan/Kowwin LogP Model version 1.1.4
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (W.M. Meylan and P.H. Howard, Atom/fragment contribution method for estimating octanol-water partition coefficients, 1995, J. Pharm. Sci. 84: 83-92.), as implemented in the EPI Suite KOWWIN module (http://www.epa.gov/oppt/exposure/pubs/episuite.htm). The calculated model has a lower bound of -5.0 log units (all predictions lower than this value are set to -5.0). A dataset of compounds with experimental logP values has been built starting from the original dataset provided in EPI suite. The set has been processed and cleared from compounds that were replicated or that had problems with the provided molecule structure. The final dataset has 9,961 compounds.
- 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
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 15.09
- Remarks on result:
- other: QSAR result, no information on temperature and pH available
- Endpoint:
- partition coefficient
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
MLogP Model v. 1.0.0
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. - Reason / purpose for cross-reference:
- reference to same study
- 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: MLogP Model version 1.0.0
The model is based on the the Moriguchi LogP (MLogP) and consists of a regression equation based on 13 structural parameters as described in: I. Moriguchi, S. Hirono, Q. Liu, I. Nakagome, and Y. Matsushita, Chem. Pharm. Bull. 1992, 40, 127-130; I. Moriguchi, S. Hirono, I. Nakagome, H. Hirano, Chem. Pharm. Bull. 1994, 42, 976-978. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 compounds) has been considered, setting all molecules as belonging to the test set.
- 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
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 8.85
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
ALogP Model v. 1.0.0
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. - Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA 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: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 compounds) has been considered, setting all molecules as belonging to the test set.
- 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
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 13.75
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
Meylan/Kowwin v. 1.1.4
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. - Reason / purpose for cross-reference:
- reference to same study
- 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: Meylan/Kowwin LogP Model version 1.1.4
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (W.M. Meylan and P.H. Howard, Atom/fragment contribution method for estimating octanol-water partition coefficients, 1995, J. Pharm. Sci. 84: 83-92.), as implemented in the EPI Suite KOWWIN module (http://www.epa.gov/oppt/exposure/pubs/episuite.htm). The calculated model has a lower bound of -5.0 log units (all predictions lower than this value are set to -5.0). A dataset of compounds with experimental logP values has been built starting from the original dataset provided in EPI suite. The set has been processed and cleared from compounds that were replicated or that had problems with the provided molecule structure. The final dataset has 9,961 compounds.
- 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
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 15.31
- Remarks on result:
- other: QSAR result, no information on temperature and pH available
- Endpoint:
- partition coefficient
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.3
2. MODEL (incl. version number)
MLogP Model v. 1.0.0
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. - Reason / purpose for cross-reference:
- reference to same study
- 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: MLogP Model version 1.0.0
The model is based on the the Moriguchi LogP (MLogP) and consists of a regression equation based on 13 structural parameters as described in: I. Moriguchi, S. Hirono, Q. Liu, I. Nakagome, and Y. Matsushita, Chem. Pharm. Bull. 1992, 40, 127-130; I. Moriguchi, S. Hirono, I. Nakagome, H. Hirano, Chem. Pharm. Bull. 1994, 42, 976-978. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 compounds) has been considered, setting all molecules as belonging to the test set.
- 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
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 8.85
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
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.
For detailed information on the results please refer to the attached report.
Description of key information
Log Pow > 10 (QSAR, Vega version 1.1.3 - three models: Meylan/Kowwin version 1.1.4, MLogP version 1.0.0, ALogP version 1.0.0)
Key value for chemical safety assessment
Additional information
The estimated values by three models Meylan/KOWWIN, ALogP and MLogP of Vega software are: 15.31, 13.75 and 8.85 (for 2-hexyldecyl oleate) and 15.09, 13.31 and 8.76 (for 2-hexyldecyl linoleate).
The three models provided results with an estimated low reliability for both the evaluated molecules. Considering the similar molecules identified in the software dataset (which is in common among the three models), the predicted Log Pow can be used in a weight of evidence approach.
The most similar molecules identified in the software dataset present a moderate similarity with the target molecule, mainly due to the shorter aliphatic carbon chains. A trend between chain length and experimental Log Pow can be observed for the similar substances: the longer the chain, the higher the Log Pow. Unsaturation in the aliphatic chains decreases the Log Pow values. The model successfully followed this trend, with predicted values increasing and decreasing consistently with the experimental ones.
The MLogP model consistently highly underestimated the Log Pow of the similar substances; such underestimation could also affect the target molecules, explaining the lower Log Pow values obtained, compared to the other two models.
Considering the results obtained for target components and similar substances identified by the software, as discussed above, a Log Pow value > 10 can be considered as a reasonable estimation for the substance.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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