A computer-based structure-activity relationship method for predicting thetoxic effects of organic chemicals from one-dimensional representations oftheir molecular structures

A computer-based method is presented for the analysis and interpretation of structural formulae characterising chemical molecules. This method was dev eloped to enable a computer to identify substructures of chemical molecules that are relevant in the context of specific toxicological questions. The new computer-based structure-examination method was used to develop the "st ructure" parts of several electronic structure-activity relationship models (SAR models) for analysing and interpreting the structural formula of a ch emical from its one-dimensional representation, by applying recursive princ iples and identifying partial isomorphic graphs. The structure-examination method is designed as part of an open-endpoint procedure to be used in expe rt systems, and could be applied in the construction of SAR models for almo st all toxicological endpoints. The system was satisfactorily tested by ide ntifying substructures relevant to severely damaging effects on skin and ey es.