A Quantitative Structure Activity Relationship (Qsar) Model for Predicting the Rate Constant of the Reaction between Vocs and No3 Radicals

NO 3 radical is one of the important oxidants used for the chemical degradation of VOCs. Thus, the derivation of rate constant ( k NO3 ) is critical to understand the removal kinetics of VOCs. In order to better estimate the k NO3 , a quantitative structure activity relationship (QSAR) model was established using the k NO3 of 189 VOCs and quantum chemical parameters. The optimal QSAR model can predict the k NO3 with its R 2 , q 2 , and Q ext 2 being 0.879, 0.872, and 0.861, respectively. The QSAR analysis results indicate that the energy of the highest occupied molecular orbital (E HOMO ) and the maximum value of electrophilic Fukui index ( f (-) x ) are two intrinsic factors determining the k NO3 . But the E HOMO is the most important. Additionally, the analysis of the correlation between k NO3 values and quantum chemical parameters shows that the gap energy between LUMO and HOMO (E GAP ), the minimum value of free radical Fukui index ( f (0) n ), and the maximum value of bond order (BO x ) also significantly affect k NO3 . The validations of the optimal QSAR model confirm the high realizability, stability and accuracy, and the wide applicability of the derived model for predicting k NO3