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Partition coefficient

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Description of key information

The KOWWIN model, contained in the EPI Suite tool, was applied to predict the partition coefficient octanol/water. The model is validated and dioctyl fumarate falls into its domain.

Dioctyl fumarate was predicted to have a partition coefficient octanol/water of log Pow = 7.94.

For a similar substance, dibutyl fumarate, an experimentally determined value and a calculated value have been reported, showing that this QSAR calculation results in reliable values.

The log Pow could be relevant for various decisions in ecotoxicological classifications or risk assessments, such as in aquatic toxicity classification or in bioaccumulation estimation or at PBT assessment or for deciding on the necessity to perform soil adsorption studies.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.94

Additional information

The partition coefficients log Pow of the dioctyl fumarate was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.67, contained in the EPI Suite v 3.12 programme of the U.S. Environmental Protection Agency. The model is validated and dioctyl fumarate falls into its domain.

The calculated log Pow is 7.9.

For a similar substance, dibutyl fumarate, an experimentally determined value (HPLC method) and a calcuated value, using the same EPI Suite QSAR, have been reported.

The experimental value for dibutyl fumarate was determined to be 4.62;

the calculated value for dibutylfumarate was reported to be 4.2 ± 0.48.

The comparison of the experimental value and the calculated value for dibutyl fumarate shows that the calculation method is reliable method to determine the partioning coefficient octanol-water.