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

Abstract 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 (kO3) of VOCs degradation by O3. 302 logkO3 values (178–409 K) of 149 VOCs were divided into training set (242 logkO3) and test set (60 logkO3), respectively, which were used to construct and verify the QSAR model. The optimal model (R2 = 0.83, q2 = 0.82, Qext2 = 0.72) shows that EHOMO, BOx and q(C−)n have a greater influence on the value of logkO3. In addition, fukui indices and logkO3 are well correlated. The applicability domains of the current models can be used to predict kO3 of a wide range of VOCs at different temperatures.