A QSAR Study of the Ames Mutagenicity of 1‐(X‐Phenyl)‐3,3‐dialkyltriazenes Using Molecular Potential Energy Fields and Molecular Shape Analysis
A. J. Hopfinger · Quantitative Structure-Activity Relationships · 1984
Abstract A set of 18 1‐(X‐phenyl)‐3,3‐dialkyltriazenes whose mutagenic potencies have been measured were investigated in terms of their potential energy fields. Molecular shape analysis, MSA, was applied to the potential energy field data and a QSAR established. The MSA descriptor, common overlap steric volume between pairs of molecules, found to be a correlate in a previous study [1] is replaced in this study by what physically appears to be the difference in dispersion binding energy between pairs of molecules. A separate investigation of the interrelationship between molecular dielectric representation and corresponding potential energy field based MSA descriptors was carried out. Single molecule MSA descriptors derived from electrostatic energetics are quite dependent on dielectric form, while corresponding pairwise difference MSA features exhibit only a marginal relationship.