有机化学品与臭氧反应速率常数的定量预测模型研究

doi:10.19741/j.issn.1673-4831.2018.0641

生态与农村环境学报 ›› 2019, Vol. 35 ›› Issue (9): 1214-1218.doi: 10.19741/j.issn.1673-4831.2018.0641

有机化学品与臭氧反应速率常数的定量预测模型研究

范德玲, 汪贞, 王蕾, 周林军, 古文, 刘济宁, 石利利

生态环境部南京环境科学研究所, 江苏南京 210042

收稿日期:2018-10-15 发布日期:2019-09-21
通讯作者: 刘济宁 E-mail:ljn@nies.org
作者简介:范德玲(1988-),女,安徽合肥人,助理研究员,硕士,主要研究方向为化学品风险评估。E-mail:fdl@nies.org
基金资助:
国家重点研发计划（2018YFC1801500）

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

Nanjing Institute of Environemtnal Sciences, Ministry of Ecology and Environment, Nanjing 210042, China

Received:2018-10-15 Published:2019-09-21

摘要/Abstract

摘要： 有机化学品与臭氧反应速率常数（K_O3）是表征有机污染物环境归趋，评估其大气环境持久性的重要参数。采用量子化学方法对不同类别的152种化合物进行结构优化，基于8个Dragon分子结构描述符，运用遗传算法构建化学品与臭氧反应速率常数的定量结构-活性关系（QSAR）模型，并根据经济合作与发展组织关于QSAR模型构建与验证导则对模型进行表征。结果显示，构建的QSAR模型经自由度校正的决定系数（R_adj²）、均方根误差（RMSE）和留一法交叉验证系数（Q_LOO²）分别为0.784、1.127和0.744，说明模型拟合优度和稳健性均良好。外部检验参数（Q_EXT²）、验证集相关系数（R_EXT²）、验证集均方根误差（E_RMS，EXT）等外部验证决定系数分别为0.664、0.761和1.039，说明模型预测能力较好。基于Williams图定义的模型应用域（AD）结果表明，模型只有1个X离群点。因此，所构建的QSAR模型可用于预测应用域内其他化学品的臭氧反应速率。

关键词: 有机化学品, 臭氧反应速率常数, 定量结构-活性关系(QSAR)

Abstract: The reaction rate constants of ozone radical (K_O3) 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 (R_adj²), the root mean square error (RMSE), leave-one-out cross-validation squared correlation coefficient (Q_LOO²) were 0.784, 1.127, and 0.744, respectively, indicating that the model has high goodness-of-fit and robustness. The external validation coefficient Q_EXT², R_EXT² and E_RMS,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 K_O3 values of other compounds within the AD of the model.

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

中图分类号:

X131
X327

范德玲, 汪贞, 王蕾, 周林军, 古文, 刘济宁, 石利利. 有机化学品与臭氧反应速率常数的定量预测模型研究[J]. 生态与农村环境学报, 2019, 35(9): 1214-1218.

FAN De-ling, WANG Zhen, WANG Lei, ZHOU Lin-jun, GU Wen, LIU Ji-ning, SHI Li-li. Study on Quantitative Structure-Activity Relationship Model for Ozone Radical Reaction Constant of Organic Chemicals[J]. Journal of Ecology and Rural Environment, 2019, 35(9): 1214-1218.

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有机化学品与臭氧反应速率常数的定量预测模型研究

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

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