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EC number: 285-550-1
CAS number: 85116-97-8
For detailed information on the results please refer to the attached
Log Koc > 3 (QSAR, EPI Suite KOCWIN v2.01)
Information on the adsorption potential of Fatty acids, C16-18, esters
with diethylene glycol (CAS No. 85116-97-8) was generated using two QSAR
models (MCI and log Pow - regression based methods) implemented within
the EPI Suite KOCWIN v2.01. Since the substance is of UVCB nature, two
representative constituents were selected for QSAR estimations: a
monoester constituent (2-(2-hydroxyethoxy)ethyl hexadecanoate) and a
diester constituent (oxydi(ethane-2,1-diyl) dioctadecanoate).
Predicted log Koc values of the monoester constituent
(2-(2-hydroxyethoxy)ethyl hexadecanoate) were 3.27 and 3.68, based on
MCI and log Kow-based models, respectively, and the constituent falls
into the applicability domain of the models.
Predicted log Koc values of the diester constituent
(oxydi(ethane-2,1-diyl) dioctadecanoate) were 8.71 and 9.47, based on
MCI and log Kow-based models, respectively and the constituent falls
outside the applicability domain of the models due to its high log Kow.
However, the predictions of both models were supported by fatty acid
esters from the models’ dataset, retrieved by OECD QSAR Toolbox v4.5.
Despite the low structural similarity to the target constituent, both
models predict these fatty acid esters reasonably well and there is a
clear trend between the size, in terms of molecular weight, and
experimental and predicted Koc values.
In conclusion, the results for all constituents can be used in a weight
of evidence approach and the log Koc of the substance Fatty acids,
C16-18, esters with diethylene glycol (CAS No. 85116-97-8) can be
estimated to range between 3.27 and 9.47.
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