Assessment of the Mutagenicity of Aromatic Amines from Theoretical Structural Parameters: A Hierarchical Approach

Abstract

A hierarchical approach has been used in this paper in predicting the mutagenicity/non-mutagenicity of a set of 127 chemicals from their molecular descriptors. The set of descriptors consisted of topostructural and topochemical parameters, experimental properties like log P, and quantum chemical indices calculated using a semi-empirical method. The results show that a combination of topostructural and topochemical molecular descriptors explain most of the variance in the experimental data. The addition of physical properties or quantum chemical parameters did not make any significant improvement in the predictive power of the models.

Key Words:

• Aromatic amines
• hierarchical similarity
• mutagenicity
• quantum chemical descriptors
• topological indices