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Partition coefficient

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Description of key information

log Pow  > 4

Key value for chemical safety assessment

at the temperature of:
20 °C

Additional information

The value for partition coefficient log Pow of UVCB substance is based on a weight of evidence using experimental and QSAR results for the components of the substance. Due to the complex nature of the UVCB substance not all components of the substance are known. For the evaluation of the influence of the dimerisation and branching, the hypothetical structures were examined with use of QSAR model (KOWWIN v1.68).

The experimental literature partition coefficient log Pow for monomers of C16-18 fatty unsaturated and saturated acids are all above 6: log Pow=7.05 for linoleic acid, 8.23 for octadecanoic acid, 7.64 for 9-octadecenoic acid, 6.46 for linolenic acid, 7.17 for palmitic acid and 7.45 for heptadecanoic acid. The partition coefficient of the substance increases with the increase of number the C chain incrementally. Log Pow of the dimer of C18 fatty acids is then expected to be much higher than logKow of monomers. It is also proven by QSAR prediction for example dimer structure (log Pow = 14.81). The branching does not affect the logKow substantially and it was calculated by KOWWIN v1.68 for an example structure of C16 acid to be 6.45.

The log Pow was also determined by HPLC method (OECD 117) with Fatty Acids, C16-18 & C-18 unsatd, dimerised (CAS 71808-39-4). The test substance had estimated log Pow values outside the range 0-6. Additionally, chromatograms contain peaks at retention times corresponding to partition coefficients outside this range. Approximately 8% of constituents in unbuffered mobile phase and ca. 26% of constituents in mobile phase adjusted to pH2 had values beyond the upper limit of calibration (log Pow > 6). Taking all the limitations of the test design into consideration, the log Pow of Fatty Acids, C16-18 & C-18 unsatd, dimerised should be judged to be > 4.

All available results show that the Fatty Acids, C16-18 & C-18 unsatd, dimerised is high and well above 4. Therefore log Pow >4 cut-off value is accepted for the chemical safety assessment.

 

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