Predicting the rate constants of volatile organic compounds (VOCs) with ozone reaction at different temperatures
2021
Liu, Yawei | Liu, Shiqiang | Cheng, Zhiwen | Tan, Yujia | Gao, Xiaoping | Shen, Zhemin | Yuan, Tao
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.
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