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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 limited documentation / justification
Justification for type of information:
Documentation about the justification is provided in attachment.

This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions and an experimental study. Data sources agree in the estimated value of log Pow and are sufficient to fulfil the information requirements.
Qualifier:
equivalent or similar to
Guideline:
other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
11.1
Remarks on result:
other: temperature and pH value are not specified by the QSAR model.

The result appears to be reliable as the predicted compound falls into the applicability domain of the model. In particular, the model training set contains similar compounds and shows a good accuracy of prediction for those molecules.

Conclusions:
The predicted LogP is equal to 11.1. The reliability of the prediction is deemed to acceptable as the compound falls into the applicability domain of the model.
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 limited documentation / justification
Justification for type of information:
Documentation about the justification is provided in attachment.

This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions and an experimental study. Data sources agree in the estimated value of log Pow and are sufficient to fulfil the information requirements.
Qualifier:
equivalent or similar to
Guideline:
other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 10.02
Remarks on result:
other: temperature and pH value are not specified by the QSAR model.

The result appears to be reliable as the predicted compound falls into the applicability domain of the model. In particular, the model test set contains similar compounds and shows an acceptable accuracy of prediction for those molecules.

Conclusions:
The predicted LogP is equal to 10.02. The reliability of the prediction is deemed to acceptable as the compound falls into the applicability domain of the model.

Description of key information

LogKow was predicted by two QSAR models. The predictions ranges from 10.02 to 11.1 (consensus value = 10.6).

Key value for chemical safety assessment

Log Kow (Log Pow):
10.6

Additional information