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Physical & Chemical properties

Partition coefficient

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Description of key information

The log Pow was determined to be 1.1 at 23 °C

Key value for chemical safety assessment

Log Kow (Log Pow):
1.1
at the temperature of:
23 °C

Additional information

A GLP study was conducted (BASF SE, 14L00166) to determine the partition coefficient octanol /water of the test item. Based on the result of the QSAR estimation as well as the physical and chemical properties of the test item, the HPLC method according to OECD TG 117 was regarded as suitable and was therefore chosen for main test. 7 reference compounds were chosen with a log Pow range of 0.3 to 2.1 to ensure that the estimated logPow of the test item will be covered by the calibration. Two independed measurements of the reference and test item solution were performed. The test was performed at 23 °C. Using linear regression analysis the logPow of the test item was determined to be 1.1 at 23 °C (data refers to the almost not ionised form).

 

Using QSAR model the logPow of the test item was calculated to decide which method is most suitable for logPow determination. Using EpiSuite software the log Kow of the substances was calculated to be 0.9084 at 25 °C for the uncharged molecule. The substance is within the applicability domain of the model. Thus, the calculated value was regarded as reliable. Based on these result the HPLC method (applicability range logPow 0 - 6) was chosen for main test.

In addition the SRC PhysProp database (Hansch, C. and Leo, A.J. 1995) reports the log Pow to be 0.92 at 25 °C without providing data about the pH value. All available data are in the same range. The experimental determined logPow was regarded as most reliable and was therefore chosen as key value for chemical safety assessment.