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EC number: 500-465-4
CAS number: 160901-28-0
1 - 2.5 moles ethoxylated
For detailed information on the results please refer to the attached
Alkyl ether sulfate constituents: log Koc = 2.22 - 3.24 (MCI method);
log Koc = 0.36 - 2.15 (log Kow-based method) (QSAR, EPI Suite KOCWIN
Information on the adsorption potential of Alcohols, C9-11, branched and
linear, ethoxylated, sulfates, sodium salts was generated using two QSAR
models (MCI and log Kow – regression based methods) implemented within
the EPI Suite KOCWIN v2.01.
Since the substance is a salt of UVCB nature and QSAR models cannot
predict salts and UVCBs, representative structures were selected for
QSAR estimations, in order to include those expected to have the minimum
and maximum log Koc. The SMILES notations encoding representative
structures were neutralized and the inorganic counter-ion was removed.
Predicted log Koc values of the alkyl ether sulfate constituents range
from 2.22 to 3.24 (MCI method) and from 0.36 to 2.15 (log Kow-based
method). Alkyl ether sulfate constituents with ethoxylation degree
higher than 2 are not compliant with the applicability domain of both
models because the maximum occurrence of aliphatic ether groups in the
training set of both models is equal to 2. However, the reliability of
the predictions for the upper boundaries is supported by clear trends
between the alkyl chain length, presence of branching, ethoxylation
degree and predicted Koc values.
Overall, the results for all constituents can be considered as reliable
and used in a weight of evidence approach and the log Koc of the
substance Alcohols, C9-11, branched and linear, ethoxylated, sulfates,
sodium salts can be estimated to range between 2.22 and 3.24 (MCI
method) and between 0.36 and 2.15 (log Kow-based method).
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