PREDICTING MUTAGENICITY OF CHEMICALS USING TOPOLOGICAL AND QUANTUM-CHEMICAL PARAMETERS - A SIMILARITY BASED STUDY

Five molecular similarity methods have been used to estimate mutagenic ity of a set of 73 aromatic and heteroaromatic amines. Two of the simi larity methods (AP, PCTI) are based on topological parameters. Two oth er methods (PCPROP, PROP) are derived from physicochemical and electro nic parameters. The fifth method, PCALL, is based on a combination of both topological and physicochemical parameters. The effectiveness of the five similarity methods in the rapid evaluation of mutagenicity is discussed.