Modeling Chronic Toxicity: A Comparison of Experimental Variability With (Q)SAR/Read-Across Predictions
Christoph Helma, David Vorgrimmler, Denis Gebele, Martin Gütlein, Barbara E. Engeli, Jürg A. Zarn, Benoı̂t Schilter, Elena Lo Piparo · Frontiers in Pharmacology · 2018
This study compares the accuracy of (Q)SAR/read-across predictions with the experimental variability of chronic LOAEL values from *in vivo* experiments. We could demonstrate that predictions of the `lazar` algrorithm within the applicability domain of the training data have the same variability as the experimental training data. Predictions with a lower similarity threshold (i.e. a larger distance from the applicability domain) are also significantly better than random guessing, but the errors to be expected are higher and a manual inspection of prediction results is highly recommended.