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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 Relationship (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 descriptor 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.
Acknowledgements
We thank the financial support provided by the National Research Council of Argentina (CONICET) PIP11220130100311 project and to the Ministerio de Ciencia, Tecnología e Innovación Productiva for the electronic library facilities.
Disclosure statement
No potential conflict of interest is reported by the author(s).
Research involving human participants and/or animals
Research does not involve human participants and/or animals.
SUPPLEMENTAL DATA
Supplemental data for this article can be accessed at: https://doi.org/10.1080/1062936X.2021.1905711