QSAR Models for Insecticidal Properties of Plant Essential Oils on the Housefly (Musca domestica L.)

Abstract

The fumigant and topical activities exhibited by 27 plant-derived essentials oils (EOs) on adult M. domestica housefly are predicted through the Quantitative Structure-Activity Relationships (QSAR) Theory. These molecular structure based calculations are performed on 253 structurally diverse compounds from the EOs, where the number of constituents in each essential oil mixture varies between 2 to 24. A large number of 86,048 non-conformational mixture descriptors are derived as linear combinations of the molecular descriptors of the EO components. Two strategies are compared for the mixture descriptors formulation, which consider or avoid the use of the chemical composition. The multivariable linear regression QSAR models of the present work are useful for fumigant and topical applications, describing predictive parallelisms for the insecticidal activity of the analysed complex mixtures.Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Bennardi, Daniel Oscar. Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de la Plata;Fil: Ortiz, ERLINDA DEL VALLE. Universidad Nacional de Catamarca. Facultad de Tecnología y Ciencias Aplicadas; ArgentinaFil: Comelli, Nieves Carolina. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet Noa Sur. Centro Regional de Energia y Ambiente Para El Desarrollo Sustentable. - Universidad Nacional de Catamarca. Centro Regional de Energia y Ambiente Para El Desarrollo Sustentable.; Argentin