Relative Effectiveness of Topological,Geometrical, and Quantum Chemical Parameters in Estimating Mutagenicity of Chemicals

摘要

Adequate experimental data necessary for hazard assessment is not available for themajority of environmental pollutants and chemicals in commerce. This has led to the increasinguse of theoretical structural parameters in the hazard estimation of such chemicals. In this pa-per we have used a hierarchical quantitative structure-activity relationship (QSAR) approach in-volving topological indices, geometrical 3-dimensional (3D) indices, and quantum chemicalindices to estimate the mutagenicity of a set of 95 aromatic and heteroaromatic amines. Theresults show that topological indices explain the major part of the variance in mutagenicity. Theaddition of quantum chemical indices to the set of descriptors makes some improvement in thepredictive models.