Registration Dossier
Registration Dossier
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EC number: 236-882-0 | CAS number: 13531-52-7
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The log Pow was determined to be -1.67 at 23 °C and pH 10.8.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.67
- at the temperature of:
- 23 °C
Additional information
The partition coefficient octanol/water of the test item was determined in a GLP study (BASF SE, 14L00303) according to OECD 107. In a pre-test the miscibility of the test item in n-octanol was investigated. The test item was miscible in n-octanol and water in any ratio (please refer to IUCLID section 4.8). Thus, a nominal concentration of 1 g/L and a volume ratio n-octanol / water of 1:2, 1:1 and 2:1 were applied. Using the shake flask method the log Pow of the test item was determined to be -1.67 at 23 °C and pH 10.9. In the course of the study no buffered solution were used. Thus, the logPow refers to the partly dissociated form of the test item.
In addition the partition coefficient octanol / water was calculated using QSAR. Using KOWWIN v1.68 the log Kow of the substance was calculated to be -1.64 at 25 °C. The result refers to the uncharged form of the test item. The substance is within the applicability domain of the model. Thus, the calculated value was regarded as reliable.
In a supplementary non-GLP study (BASE SE, BRU 89.028) according to OECD 107 the log Pow of the test item was Investigated. Using the shake flask method the log Pow was determined to be -1.37 at 25 °C and pH 11.2 without pH adjustment.
In the two available studies the logPow was determined in unbuffered test solutions. Taking the pKa values into account (please refer to IUCLID section 4.21) it was concluded that at pH 11 the test item was present in a partly dissociated form. Thus, the degree of dissociation was estimated to be about 70 per cent. The logPow determined by EpiSuite refers to the uncharged form of the test item. The differences between the experimental determined logPow and the calculated value were minimal (-1.67 vs -1.64). Therefore it can be concluded that logPow study using a buffered test solution will only yield slightly different results.
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