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Partition coefficient

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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.
Qualifier:
according to
Guideline:
other:
Version / remarks:
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 type of 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:
> 10
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Details on results:
logPow = 31.42 (Component C18, 1; Mw = 1193.97 g/mol)
logPow = 22.13 (Component C18, 2; MW = 923.47 g/mol)
logPow = 12.99 (Component Di, C16; Mw = 612.98 g/mol)
logPow = 35.35 (Component Tetra C20,1; Mw = 1306.19 g/mol)

For detailed information on the results please refer to the attached report.

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.
Qualifier:
according to
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: ALogP Model version 1.0.0
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 type of 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:
> 10
Remarks on result:
other: QSAR result, no information on temperature and pH available
Details on results:
logPow = 27.61 (Component C18, 1; Mw = 1193.97 g/mol)
logPow = 18.83 (Component C18, 2; Mw = 923.47 g/mol)
logPow = 11.79 (Component Di, C16; Mw = 612.98 g/mol)
logPow = 31.26 (Component tetra C20, 1; Mw = 1306.19 g/mol)

For detailed information on the results please refer to the attached report.

Description of key information

log Pow > 10 (QSAR models: VEGA / ALogP version 1.0.0 and EPI Suite / KOWWIN version 1.68)

Key value for chemical safety assessment

Additional information

The log Pow of the substance Fatty acids lanolin, di-, tri- and tetraesters with pentaerythritol and rape fatty acid was determined by QSAR calculation with VEGA 1.1.3. for four constituents of this UVCB substance.

Due to the fact that this substance's constituents are long chain hydrocarbons which exceed the applicability domain of VEGA the value for log Pow is reported with restrictions.Therefore the partition coefficient of the substance is deduced to be > 10.