QSAR STUDY ON TOXICITY OF INSECTICIDES: A MOLECULAR CONNECTIVITY APPROACH

摘要

Toxicities of a series of insecticides were modelled using molecular connectivity indices (~0χ, ~1χ, ~2χ). The results have shown that ~0χ is appropriate for this purpose. The multiple regression analysi has shown that a. bi-parametric model containing ~0χ and ~1χ is the best model for modelling toxicity. Molecular connectivity is a method of quantifying the molecular structure of a compound which was introduced by Randic. The method describes the structure of a molecule by a set of molecular connectivity indices, ~mχ, which encode information about size. branching, cyclization, unsaturation, and hetero-atom content of the molecule. This methodology has been widely used in structure-activity relationship (SAR) studies with many classes of biologically active molecules, but it has not been widely exploited in natural product. Also very little work is done on the use of molecular connectivity indices in modelling loxicity activity of insecticides.