论文成果
Predicting rate constants of hydroxyl radical reactions with organic pollutants: Algorithm, validation, applicability domain, and mechanistic interpretation
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- 论文类型：期刊论文
- 发表时间：2009-02-01
- 发表刊物：ATMOSPHERIC ENVIRONMENT
- 收录刊物：SCIE、EI
- 文献类型：J
- 卷号：43
- 期号：5,SI
- 页面范围：1131-1135
- ISSN号：1352-2310
- 关键字：Hydroxyl radical; Rate constant; QSAR; PLS
- 摘要：The reaction with hydroxyl radical ((OH)-O-center dot) is the most important removal process in the daytime for organic pollutants in the atmosphere, thus the (OH)-O-center dot reaction rate constants (k(OH)) are important to assessing the fate of organic pollutants in the troposphere. In this study, experimental data for log k(OH) Of 722 organic chemicals were employed to develop quantitative structure-activity relationships (QSARS) for k(OH), applying 22 molecular structural descriptors and partial least squares (PLS) regression. The QSAR development followed the OECD guidelines, with special attention to validation, applicability domain and mechanistic interpretation. For the established model, the leave-many-out cross-validated Q(CUM)(2) 0.865, R-2 0.878, and RMSE 0.391 log units, indicating good robustness and predictivity. The predictive capability was also evaluated by external validation with Q(EXT)(2) 0.872. The applicability domain of the model is composed of compounds containing C, H, N, O, S, F, Cl, Br, I, and Si atoms in various functional groups and analyzed by Williams plot. The main molecular structural factors governing k(OH) are the compactness of the molecule, the molecular ability of donating electrons and the number of halogen atoms in a molecule. (C) 2008 Elsevier Ltd. All rights reserved.
