A model based on molecular structure descriptors for predicting mutagenicity of organic compounds

A model predictive of the potential mutagenicity of organic compounds was devised by relating mutagenicity data obtained in the Ames reversion test to molecular structure parameters describing their hydrophobic, topological, steric and electronic properties. These included second order valence molecular connectivity index, parachor, molar refraction and polarizability of electrons. A classification rule was calculated, by means of discriminant analysis, using a training set of 117 compounds of various chemical classes. There was agreement between experimental data and theoretical expectations for the majority of compounds (70.9%), with homogeneous figures among the different chemical classes under scrutiny. An exception was represented by halogenated aliphatics with up to 3 C atoms, the mutagenicity of which was poorly predicted by the structural analysis model.