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Physical & Chemical properties

Partition coefficient

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Description of key information

An experimental study (OECD guideline 117) showed that log Kow > 6.
Partition coefficient Log Kow = 8.6 - 10.6 - 6.5 (estimated by QSARs) for the three major components.

Key value for chemical safety assessment

Additional information

An experimental study was conducted according to the HPLC method, but could only provide a limit value of log Kow > 6, as the three main components had longer retention times than the single reference substance.

In order to determine a fixed value for the environmental risk assessment, the partition coefficients of the three major components of test substance were estimated using QSAR calculations. Three models, using different methodologies, were used, one was considered as valid, the two others not assignable. A total of 9 results per structure was obtained, among which one is discarded as absurd compared to other models (MLOGP from VCClab, much below); final retained values are respectively within the range 7.5-9.6, 8.4-12.3 and 5.7-7.5, which is not very precise, but nevertheless significantly above the threshold of 4, with regard to classification criteria (long-term aquatic toxicity). The arithmetical mean value of these 8 results will be retained for individual components: 8.6 (+/-0.8) for the major component of test substance, and 10.6 (+/-1.3) and 6.5 (+/-0.6) for the two other components.