Predicting Acute Toxicity (LC₅₀) of Benzene Derivatives Using Theoretical Molecular Descriptors: A Hierarchical QSAR Approach

Abstract

Four classes of theoretical structural parameters, viz., topostructural, topochemical, geometrical and quantum chemical descriptors, have been used in the development of quantitative structure-activity relationship (QSAR) models for a set of sixty-nine benzene derivatives. None of the individual classes of parameters was very effective in predicting toxicity. A hierarchical approach was followed in using a combination of the four classes of indices in QSAR model development. The reslults show that the hierarchical QSAR approach using the algorithmically derived molecular descriptors can estimate the LC₅₀ values of the benzene derivatives reasonably well.

Key Words:

• Hierarchical QSAR
• topological indices
• geometrical indices
• quantum chemical parameters
• aquatic toxicity
• benzene derivatives