A series of 30 neonicotinoid insecticides, bearing nitroconjugated double bond and five-membered heterocycles and nitromethylene compounds containing a tetrahydropyridine ring with exo-ring ether modifications, active against the cowpea aphids (Aphis craccivora), was analyzed using multiple linear regression (MLR) method. The semiempirical quantum chemical PM7 approach was employed for structure optimization. Structural descriptors were calculated for the minimum energy conformers and were related to the insecticidal activity (expressed as pLC50 values) through genetic algorithm, using the multiple linear regression (MLR) approach. Several parameters were applied to check the internal and external model validation. The final MLR models demonstrated good statistical results and predictive power. The presence of more than 6-membered rings, a large number of rings containing secondary C(sp3) atoms, and/or higher values of strongest basic pKa in the core structure of neonicotinoids are considered to decrease the insecticide activity.
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QSAR Study of Neonicotinoid Insecticidal Activity Against Cowpea Aphids by the MLR approach
Published: 03 November 2017 by MDPI in The 21st International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: insecticide; MLR; PM7; cowpea aphids