QSAR Study of Neonicotinoid Insecticidal Activity Against Cowpea Aphids by the MLR approach

Simona Funar-Timofei, Alina Bora
2017 Proceedings of The 21st International Electronic Conference on Synthetic Organic Chemistry   unpublished
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
more » ... ed to the insecticidal activity (expressed as pLC 50 values) through genetic algorithm, using the multiple linear regression (MLR) approach. Several parameters were applied for internal and external model validation. The final MLR models demonstrated good statistical results and predictive power. Fewer number of 6-membered rings, a reduced number of rings containing secondary C(sp3) atoms, and/or lower values of strongest basic pK a in the core structure of neonicotinoids are considered to increase the insecticide activity.
doi:10.3390/ecsoc-21-04727 fatcat:5nu5xdusmfeedk2szk6vgsi2bi