Novel Method for the Estimation of Toxicity of Insecticides

摘要

Recent studies in computational and mathematical chemistry have emphasized the use of graph invariants (topological indices) in the characterization of chemical structure. These indices are numerical quantities derived from molecular graph (carbon-hydrogen suppressed molecular structure). In topological methodology the graph is first transformed into a most convenient mathematical representation by imposing certain conditions of vertices (atoms), edges (bonds), or both. These mathematical structures (graphs) are then transformed by different algorithms in order to derive topological indices, incorporating in a concise way the topological information of the respective chemical species. A plethora of such topological indices was considered in the chemical literature and some of them found quite remarkable applications in chemistry and drug research. However, very little work is done on the use of topological indices in pesticidal / insecticidal research.