Predicting the rate constants of volatile organic compounds (VOCs) with ozone reaction at different temperatures

Highlights: • Bond order was first applied to the QSAR model of ozone degradation of VOCs. • VOCs with higher bond order values are easier to be removed by ozone. • The correlation between Fukui indices and logk_O3 is also at a high level. • The new model has fewer variables and a wide range of predictions. Based on the bond order, fukui indices and other related descriptors, as well as temperature, a new QSAR model was established to predict the rate constant (k_O3) of VOCs degradation by O₃. 302 logk_O3 values (178–409 K) of 149 VOCs were divided into training set (242 logk_O3) and test set (60 logk_O3), respectively, which were used to construct and verify the QSAR model. The optimal model (R² = 0.83, q² = 0.82, Q_ext² = 0.72) shows that E_HOMO, BO_x and q(C⁻)_n have a greater influence on the value of logk_O3. In addition, fukui indices and logk_O3 are well correlated. The applicability domains of the current models can be used to predict k_O3 of a wide range of VOCs at different temperatures.