QSAR models for insecticidal properties of plant essential oils on the housefly (<i>Musca domestica</i> L.)

The fumigant and topical activities exhibited by 27 plant-derived essentials oils (EOs) on adult <i>M. domestica</i> 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.

本研究基于定量构效关系（Quantitative Structure-Activity Relationship, QSAR）理论，预测了27种植物源精油（essential oils, EOs）对家蝇成虫<i>M. domestica</i>的熏蒸活性与触杀活性。研究针对该类精油中的253种结构多样的化合物开展基于分子结构的计算，每份精油混合物的组分数量介于2至24之间。通过将精油组分的分子描述符进行线性组合，共得到86048个非构象型混合物描述符。本研究对比了两种混合物描述符构建策略，分别考虑与不考虑化学成分占比因素。本研究构建的多元线性回归QSAR模型可用于熏蒸与触杀活性预测，能够刻画所分析复杂混合物杀虫活性的预测平行性。