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EC number: 211-989-5
CAS number: 732-26-3
The partition coefficient of the test material was determined to be 1.4 x 10⁷. The log Pow of the test material was determined to be 7.1.
There are two studies available to address this endpoint, one key and
In the key study, the partition coefficient of the test material was
investigated using the HPLC method in a study which was performed under
GLP conditions and in accordance with the standardised guidelines OECD
117, EU Method A.8 and US EPA OPPTS 830.7570. The study was awarded a
reliability score of 1 in accordance with the criteria of Klimisch et
Following calculation of the pKa values of the test material, it was
decided to perform the HPLC method at neutral pH in order to ensure that
the test material was in its non-ionised form.
Solutions of reference materials and the test material were analysed.
The capacity factor (k') of each compound was calculated from its
retention time. The log k’ values of the reference materials were
plotted against the known log Pow values. A linear regression program
was used to calculate the calibration curve. Linear regression analysis
was performed using the least squares method. The coefficient of
correlation (r) was calculated. The log Pow value for the test material
was calculated by substituting its mean log k’ in the calibration curve.
The value of log Pow obtained from duplicate measurements was within ±
0.1 log units.
Under the conditions of the study, the partition coefficient of the test
material was determined to be 1.4 x 10⁷. The log Pow of the test
material was determined to be 7.1. The determination was carried out at
neutral pH; the column temperature was 35 °C.
In the supporting study, the partition coefficient of the test material
was estimated using the KOWWIN model v1.68 (EPI Suite v4.11); this study
was awarded a reliability score of 2 in accordance with the criteria of
Klimisch et al. (1997).
KOWWIN estimates the partition of an organic compound by identifying
fragments of the structure and summing the known partition coefficients
of these fragments. The material fell within the molecular weight range
of the training set of the model. The functional groups of the material
were included in the training set and the instances of each fragment of
the material did not exceed the maximum count of that fragment in the
training set data.
The Log Kow was calculated to be 6.3913.
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