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Physical & Chemical properties

Partition coefficient

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Description of key information

The key value selected for this endpoint was derived by QSAR model. The model used was fully validated for this type of substance (organics) and for the endpoint.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.011

Additional information

The key value for this endpoint was derived using the EPIWIN QSAR model. This model (EPIWIN, KOWWIN, Version 1.67) was fully validated for the type of substance and for the endpoint. Due to the model being validated a reliability score of 1 was assigned to this data. The SMILES code used as a basis for this calculation was the same as stated in the reference substance section of this dossier.

The key value is supported by the value given by HSDB, 2005, which states a value of 1.96. This value is 0.05 away from the key value. No information on the methodology used to obtain this result is provided.

Steinberg et al, 1987, used a method similar to the OECD 107 Guideline (Partition Coefficient (n-octanol/water), Shake Flask Method), to achieve a result of Pow 86.

HSBD, 2005, and Steinberg et al, 1987, are presented as supporting information only.