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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-04-11
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
Justification for type of information:
Due to the low water solubility of the test item, the experimental study for log P determination is technically not feasible and therefore QSAR estimation is used to cover the endpoint. Please refer to QPRF/QMRF documentation for detailed information on model suitability.
Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using KOWWIN v1.68 of EpiSuite v4.11. QSAR calculation is based on the fragment constant methodology.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: C(OC(=O)OC1=C(C=CC=C1)C(=O)OOC(=O)C1=CC=CC=C1)(C)C
Key result
Type:
log Pow
Partition coefficient:
3.8
Temp.:
20 °C
Remarks on result:
other: pH not available in QSAR prediction.
Details on results:
see QPRF/QMRF
Conclusions:
The estimated log Pow = 3.8 for the test item is suggests hydrophobic properties associated with a moderate potential for adsorption and bioaccumulation.
Executive summary:

The estimated log Pow = 3.8 for the test item suggests hydrophobic properties associated with a moderate potential for adsorption and bioaccumulation. The test item is considered to be in the applicability domain of the model and the final result is considered adequate for a regulatory conclusion.

Description of key information

The estimated log Pow for the test item is 3.8.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.8
at the temperature of:
20 °C

Additional information

The estimated log Pow = 3.8 suggests hydrophobic properties associated with a moderate potential for adsorption and bioaccumulation. The test item is considered to be in the applicability domain of the model and the final result is considered adequate for a regulatory conclusion.