PLS Modeling of Neonicotinoid Insecticides Bearing Nitromethylene and Nitroconjugated Structural Moieties

Neonicotinoids have a general use as potent agonists against a large spectrum of sucking and chewing pests.Their molecular target site is the insect nicotinic acetylcholine receptor.In this paper the partial least squares (PLS) approach is used to model the insecticidal activity against the cowpea aphids of a series of neonicotinoid derivatives bearing nitromethylene and nitroconjugated fragments.Structural descriptors were calculated from the energy optimized insecticide structures using the semiempirical quantum chemical PM7 approach and were related to the pLC 50 values.The resulted PLS model has good fitting results (R 2 X(Cum) = 0.968, R 2 Y(cum) = 0.9 and Q 2 (Cum) = 0.878) and predictive power (CCC tr = 0.951, CCC ext = 0.849, CCC CV = 0.931, R 2 ezt , Q 2 F1 , Q 2 F2 , Q 2 F3).New insecticides with improved activity can be designed based on the final PLS model.