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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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