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学科主题: 计算机化学
题名: 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
作者: Li J(李佳); Hu J(胡静); Xu WL(徐雯丽); Ling M(凌敏); Yao JH(姚建华)
通讯作者: 姚建华
刊名: J. Agric. Food Chem.
发表日期: 2014
DOI: 10.1021/jf501101q
卷: 62, 期:21, 页:4852-4863
收录类别: SCI
英文摘要: 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.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/38919
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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作者单位: 中科院上海有机化学研究所

Recommended Citation:
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.
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