AUTHOR=Helma Christoph , Vorgrimmler David , Gebele Denis , Gütlein Martin , Engeli Barbara , Zarn Jürg , Schilter Benoit , Lo Piparo Elena 

TITLE=Modeling Chronic Toxicity: A Comparison of Experimental Variability With (Q)SAR/Read-Across Predictions

JOURNAL=Frontiers in Pharmacology

VOLUME=9

YEAR=2018

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2018.00413

DOI=10.3389/fphar.2018.00413

ISSN=1663-9812

ABSTRACT=<p>This study compares the accuracy of (Q)SAR/read-across predictions with the experimental variability of chronic lowest-observed-adverse-effect levels (LOAELs) from <italic>in vivo</italic> experiments. We could demonstrate that predictions of the lazy structure-activity relationships (<monospace>lazar</monospace>) algorithm 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.</p>