Validation of a QSAR Model for Acute Toxicity

In the present study, a QSAR model has been developed for prediction of the acute toxicity towards the fathead minnow (Pimephales Promelas), the aim being to outline how statistical validation and domain definition are both required to establish model validity and to provide reliable predictions. A dataset of 408 heterogeneous chemicals was modeled by a diverse set of theoretical molecular descriptors. Particular emphasis was given to statistical validity and applicability domain. External validation was performed by using 177 OECD Screening Information Data Set (SIDS) data, and good results were obtained. The model meets the OECD principles for QSAR validation and could therefore be considered for regulatory purposes.JRC.I.3-Toxicology and chemical substance