Quantitative structure activity relationship (QSAR) modelling of the degradability rate constant of volatile organic compounds (VOCs) by OH radicals in atmosphere

2020-04-23

The reaction with hydroxyl radicals (•OH) is an important way to remove the most volatile organic compounds (VOCs) in atmospheric environment. Thus, the reaction rate constant (kOH) is important for assessing the persistence and exposure risk of VOCs, and is of great significance in evaluating the ecological risk of volatile organic chemicals. Fukui indices and bond order have a large effect on the degradation of VOCs, but so far, quantitative structure activity relationship (QSAR) models for VOCs degradation have rarely been considered these two factors. In this study, these two momentous factors will be considered along with other relevant quantitative parameters. A total of 180 substances are divided into training set (144 substances) and test set (36 substances), which are used to build and validate quantitative structure activity relationship (QSAR) models, respectively. Internal, external verification and y-randomization tests showed that the established model had excellent stability and reliability. The energy of the highest occupied molecular orbital (EHOMO), the possibility of being attacked by radicals (f (0)n) and the breaking of chemical bonds (BOx) are the main factors affecting VOCs removal. Finally, the scope of the application domain was determined and the robustness of the model was further verified.

Authors: Liu Y, Cheng Z, Liu S, Tam Y, Yuan T, Yu X, Shen Z
; Full Source: The science of the total environment. 2020 Apr 23;729:138871. doi: 10.1016/j.scitotenv.2020.138871. [Epub ahead of print]