PLS Structure-Insecticidal Activity Relationships of Nitromethylene, Pyrrole- and Dihydropyrrole-Fused Neonicotinoids

Abstract

A single Neonicotinoids are considered to be one of the important classes of insecticides used at the present time. In this study the partial least squares (PLS) approach is applied to a series of nitromethylene, pyrrole- and dihydropyrrole-fused neonicotinoids to model their insecticidal activity (pLC50 values) against the cowpea aphids. The structures were modeled using the MMFF94s force field. A robust PLS model (3PCs, R2X(Cum) = 0.963, R2Y(cum) = 0.870 and Q2(Cum) = 0.796) with predictive power (CCCext = 0.873, r2m = 0.680, Q2F1 = 0.805, Q2F2 = 0.802, Q2F3 = 0.704) is obtained. New insecticides active against the cowpea aphids can be predicted.