Using toxicological evidence from QSAR models in practice

Leading QSAR models provide supporting documentation in addition to a predicted toxicological value. Such information enables the toxicologist to explore the properties of chemical substances as well as to review and to increase the reliability of toxicity predictions. This article focuses on the use of this information in practice. We explore the supporting documentation provided by the EPISuite, T.E.S.T. and VEGA platforms when evaluating the bioconcentration factor (BCF) of three example compounds. Each compound presents a different challenge: to recognize high reliability, analyze complex evidence of reliability, and recognize uncertainty. In each case, we first describe and discuss the supporting documentation provided by the QSAR platforms. We then discuss the judgments on reliability across sectors from 28 toxicologists who used this supporting information and commented on the process. The article demonstrates both the use of QSAR models as tools to reduce or replace in vivo testing, and the need for scientific expertise and rigor in their use.