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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Qualifier:
according to
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA. KOWWIN methodology is described in: Meylan, W.M., and Howard, P.H., Atom/Fragment Contribution Method for Estimating Octanol-Water Partition Coefficients, J. Pharm. Sci 84: 83-92, 1995.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
>= 22.85 - <= 35.96
Remarks on result:
other: pH and temperature are not given (room temperature and neutral range of pH are assumed)

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

log Pow > 10

Key value for chemical safety assessment

Log Kow (Log Pow):
10
at the temperature of:
25 °C

Additional information

The log Pow of the substance isohexadecyl 12-[(1-oxooctadecyl)oxy]octadecanoate (CAS 97338-28-8) was determined by QSAR calculation with KOWWIN v1.68. The results of 22.85 -35.96 for the main constituents reported in section 1.2 indicate that the main components are out of the applicability domain of the QSAR model and the overall log Pow is estimated as > 10. No exact temperature and pH are given; it is assumed that the results correspond to room temperature and neutral range of pH.