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Hydrolysis Reaction Mechanism in Atrazine Metabolism and Prediction of Its Metabolites' Toxicities
其他题名除草剂莠去净的水解反应机理以及代谢物毒性的预测
Li J(李佳); Hu J(胡静); Xu WL(徐雯丽); Ling M(凌敏); Yao JH(姚建华)
2014
发表期刊J. Agric. Food Chem.
卷号62期号:21页码:4852-4863
摘要Atrazine (ATR) is a widely used herbicide. There are several types of reactions in its metabolism. Herein, the mechanism of three paths of hydrolysis reactions in its metabolism and predictions of toxicities of its metabolites in the three paths will be presented. The calculation results by B3LYP (Becke, 3-parameter, Lee Yang Parr), one of the approaches in density functional theory, indicated that (1) there were three models in the three hydrolysis paths of ATR. The dissociation mechanisms of C(9/11)-N(8/10), C(4/6)-N(8/10), and C-Cl were dealkylation, deamination, and Cl substitution, respectively. (2) The energy barrier of C-Cl dissociation was lower. The dissociation was advantageous in dynamics and the primary reaction in the three hydrolysis paths. In these hydrolysis reactions, the different intermediates had different concentrations because of the impact of the reaction rate. (3) In addition, it was necessary to consider the solvent effect to investigate hydrolysis reaction. The conductor-like polarizable continuum model (CPCM) was used to simulate the hydrolysis reaction in bond length and energy barrier because of the solvent effect. Experimental or predictive results showed that atrazine and its metabolites in the three hydrolysis paths were carcinogenic.
学科领域计算机化学
DOI10.1021/jf501101q
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收录类别SCI
语种英语
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/38919
专题计算机化学与化学信息学研究室
通讯作者Yao JH(姚建华)
作者单位中科院上海有机化学研究所
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GB/T 7714
Li J,Hu J,Xu WL,et al. Hydrolysis Reaction Mechanism in Atrazine Metabolism and Prediction of Its Metabolites' Toxicities[J]. J. Agric. Food Chem.,2014,62(21):4852-4863.
APA 李佳,胡静,徐雯丽,凌敏,&姚建华.(2014).Hydrolysis Reaction Mechanism in Atrazine Metabolism and Prediction of Its Metabolites' Toxicities.J. Agric. Food Chem.,62(21),4852-4863.
MLA 李佳,et al."Hydrolysis Reaction Mechanism in Atrazine Metabolism and Prediction of Its Metabolites' Toxicities".J. Agric. Food Chem. 62.21(2014):4852-4863.
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