| Title: | Predicting the rate constants of volatile organic compounds (VOCs) with ozone reaction at different temperatures |
| Author(s): | Liu Y; Liu S; Cheng Z; Tan Y; Gao X; Shen Z; Yuan T; |
| Address: | "School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, PR China. School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, PR China; Shanghai Engineering Research Center of Solid Waste Treatment and Resource Recovery, Shanghai, 200240, PR China; State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, Shanghai, 200240, PR China; Shanghai Institute of Pollution Control and Ecological Security, Shanghai, 200092, PR China. School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, PR China. Electronic address: taoyuan@sjtu.edu.cn" |
| DOI: | 10.1016/j.envpol.2021.116502 |
| ISSN/ISBN: | 1873-6424 (Electronic) 0269-7491 (Linking) |
| 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 (k(O3)) of VOCs degradation by O(3). 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 (R(2) = 0.83, q(2) = 0.82, Q(ext)(2) = 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" |
| Keywords: | Ozone Qsar Quantum chemical parameters Rate constant VOCs; |
| Notes: | "PublisherLiu, Yawei Liu, Shiqiang Cheng, Zhiwen Tan, Yujia Gao, Xiaoping Shen, Zhemin Yuan, Tao eng England 2021/01/25 Environ Pollut. 2021 Jan 18; 273:116502. doi: 10.1016/j.envpol.2021.116502" |
