Use of Graph-Theoretical Parameters to Predict Activity of Organosilane Insecticides

Descriptions have appeared in the literature of insecticide analogues in which silicon was substituted for quaternary carbon. The interest in these compounds was that they appeared to be approximately as toxic to the target species as the carbon analogues but significantly less acutely toxic to fish. In the present paper, chemical graph theory and principal component analysis were applied to a series of these silane compounds to predict insecticidal activity, thereby unlocking the potential to identify promising candidates for chemical synthesis. Good correlations (r>0·9) were demonstrated, and possible physical interpretations of the relevant graph‐theoretical parameters were discussed. © 1997 SCI.