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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 and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables".
GLP compliance:
no
Remarks:
Calculation
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
16.56
Temp.:
20 °C
pH:
7
Remarks on result:
other: temperature and pH can be assumed to be 20 °C and 7 respectively.

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

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 and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables".
GLP compliance:
no
Remarks:
Calculation
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.74
Temp.:
20 °C
pH:
7
Remarks on result:
other: temperature and pH can be assumed to be 20 °C and 7 respectively.

QSAR result; pH and temperatureare 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 = 6.74 - >10

Key value for chemical safety assessment

Additional information

The log Pow of the substance fatty acids, C5 -10 (linear and branched), tetraesters with pentaerythritol (CAS 68424 -31 -7) was determined by QSAR calculation with KOWWIN (v1.68) for the two exemplary components covering both ends of the substance specification.

As the result of the second component (C10 tetra: log Pow = 16.56) exceeds the applicability domain of the model, the value is reported as log Pow >10