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EC number: 604-195-9
CAS number: 1406-66-2
MAE (in log10)
External test set
No. of chemicals
SC >= 0.5
0.662 - 0.776
0.569 - 0.733
112 - 540
(cluster models: 5)
*: Insufficient nearest neighbors in the
training set were available to make a prediction.
SC = Similarity Coefficient
r² = correlation coefficient
q² = leave one out correlation coefficient
Confidence in predicted results
The MAEs for the predicted results based on
similar chemicals (SC >= 0.5) of the external test set and the training
set are generally higher than the MAEs for the predictions based on the
entire set of chemicals. There is only one exception (MAE for training
sets from Group contribution). Overall, the confidence in the predicted
BCF values is low.
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