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Partition coefficient

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Description of key information

The calculated partition coefficient of 400160 is >10 (using the software KOWIN version 1.67a).

Key value for chemical safety assessment

Additional information

400160 is a surface active UVCB substance. According to Column 2 of Annex VII Section 7.8 of REACH regulation testing can be omitted, if it is technically not feasible. The current testing protocols are not applicable for surface active substances.

Therefore testing is technically not possible and a computational method was used.

The software program KOWWIN (version 1.67a estimate) recommended by ECHA was used entering the SMILES code of the respective compounds.

The log Kow was calculated for the two most common constituents of 400160 - the monoester and the dimer acid. Both constituents together represent a fraction of 84 % w/w of 400160.

The calculated log Kow of the monoester constituent of 400160 is 17.41 and 13.76 for the dimer acid. All functional groups or fragments of these compounds are represented in the training set. The concrete log Kow value is reported to show the high lipophilic nature of the constituents. The applicability domain covers log Kow up to 10, therefore the values should be reported with restrictions. The calculated values should be given as log Kow > 10.

Log Kow of the dimeric acid component is lower than log Kow of monoester constituent, but still >10. In contrast log Kow of the diester component might be somewhat higher than 17.41 what is of no significance.

Therefore it can be concluded that the log Kow of 400160 is >10.