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EC number: 826-544-6
CAS number: 29118-25-0
The prediction of Mutagenicity (Ames test) model (CAESAR;version 2.1.13)
on the target compound may be considered adequate. The main reason for
the low ADI value is that the target compounds has a fragment defined by
the SMILES: FC=C that is an uncommon fragment not present in the
compounds of the training set of the model.
Despite the Applicability Domain tool within VEGA identifies some issues
to be verified, using a weight of evidence approach combining several
VEGA models and read-across, it allows to support a non mutagenic
assessment for the target compound. Indeed, there is agreement between
the prediction and all similar compounds containing Fluorine atoms,
which are experimentally non mutagenic.
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