Journal of Ecology and Rural Environment ›› 2019, Vol. 35 ›› Issue (9): 1214-1218.doi: 10.19741/j.issn.1673-4831.2018.0641

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Study on Quantitative Structure-Activity Relationship Model for Ozone Radical Reaction Constant of Organic Chemicals

FAN De-ling, WANG Zhen, WANG Lei, ZHOU Lin-jun, GU Wen, LIU Ji-ning, SHI Li-li   

  1. Nanjing Institute of Environemtnal Sciences, Ministry of Ecology and Environment, Nanjing 210042, China
  • Received:2018-10-15 Published:2019-09-21

Abstract: The reaction rate constants of ozone radical (KO3) is of vital importance to the characterization of the environmental fate and the evaluation of the persistence of organic pollutants in the atmosphere. In this study, quantum chemistry method was used for the structure optimization of 152 organic chemicals. Based on eight Dragon descriptors, the QSAR model was developed by employing genetic algorithm-multiple linear regressions (GA-MLR) and the model quality was evaluated according to the QSAR model development and validation guideline issued by Organization for Economic Cooperation and Development (OECD). The results show that the adjust determination coefficient (Radj2), the root mean square error (RMSE), leave-one-out cross-validation squared correlation coefficient (QLOO2) were 0.784, 1.127, and 0.744, respectively, indicating that the model has high goodness-of-fit and robustness. The external validation coefficient QEXT2, REXT2 and ERMS,EXT were 0.664, 0.761 and 1.039, respectively, indicating that the model has good predictive ability. The Williams plot were used to visualize the applicability domain (AD) of the model and the result indicate that there was only one X outlier. Thus, the QSAR model can be employed to predict -lg KO3 values of other compounds within the AD of the model.

Key words: organic chemicals, O3 radical reaction constant, quantitative structure-activity relationship (QSAR)

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