The use of computer based structure-activity relationships in the risk assessment of industrial chemicals

The concept of a two-step approach toward the assessment of toxicity endpoints for a chemical is proposed. The first step involves the selection of chemical analogues for which toxicity data is available in a noncongeneric database. The next step is the derivation of a Quantitative Structure-Activity Relationship (QSAR) for the chemical domain, predetermined by the selection rules. The software tools needed for the computer implementation of such an approach are summarized. By making use of them, we have derived aquatic toxicity QSARs, of which two are given as example. The latter pertain to chemicals that have been automatically extracted from noncongeneric databases, after defining the substructure recognition rules implied by the putative mechanism of toxicity.