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EC number: 826-544-6
CAS number: 29118-25-0
Predicted LD50 as mg/kg is 1272 mg/kg. The results of the model can’t be
considered reliable in terms of numerical value because it is likely
that the model overestimate the toxicity. Despite the low reliability of
the prediction, this estimation can be used in a conservative way.
Closest neighbors in the training set (151-67-7 and 6186-91-0)
over-predicted (with an error in prediction higher than 1 log unit) and
the MAE of similar compounds in the training set higher than the error
observed for the whole dataset. Indeed, because highly similar compounds
identified in the dataset are over-predicted, the model is also likely
to predict the target as more toxic than its real value. A LD50
(-log(LD50 mol/kg) of 2.0 (i.e. about 1240 mg/kg) can be considered a
good precautionary estimation of oral rat toxicity for the target.
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