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EC number: 500-148-0
CAS number: 61788-89-4
log Pow > 4
The value for partition coefficient log Pow of UVCB substance CAS
61788-89-4 (Fatty acids, C18-unsaturated, dimers) 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 a QSAR model (KOWWIN v1.68).
The experimental literature partition coefficient log Pow for C18 fatty
unsaturated and saturated acids are log Pow=7.05 for linoleic acid, 8.23
for octadecanoic acid, 7.64 for 9-octadecenoic acid and 6.46 for
linolenic 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 log Pow
of monomers. It is also proven by QSAR prediction for example dimer
structure (log Pow = 14.81). The branching does not affect the log Pow
substantially and it was calculated by KOWWIN v1.68 for an example
structure of C18 acid to be 7.36.
The log Pow was also determined by HPLC method (OECD 117) with fatty
acids, C-18 unsaturated, dimers (CAS 61788-89-4). The test substance had
however estimated values outside the recommended for the method range
0-6. Additionally, chromatograms contain peaks at retention times
corresponding to partition coefficients outside this range. In mobile
phase adjusted to pH 2, only hydrophilic components (tR< 2 min; ca. 20%
of total area) have been eluted and detected under the chromatographic
conditions employed. Based on the preliminary solubility of the test
item in octanol and water and taking into consideration all the
limitations of the test design, the log Pow of Fatty Acids, C-18
unsaturated, dimers should be judged to be > 4.
All available results show that the log Pow of CAS 61788-89-4 (Fatty
acids, C18-unsaturated, dimers, “Dimer”) is high and well above 4.
Therefore log Pow >4 as a limit value is accepted for the chemical
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