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Studies on the toxicity of aromatic hydrocarbons on Chorella vulgaris by 3D-QSAR using CoMFA and CoMSIA methods

文献类型： 外文期刊

作者： Wang, Cui-Hua 2 ; Yang, Sheng-Long 2 ; Lu, Chao 2 ; Yu, Hong-Xia 3 ; Wang, Lian-Shen 3 ; Wu, Yang 1 ;

作者机构： 1.Pollut Control Off Lake Taihu Jiangsu Prov, Nanjing 210024, Jiangsu, Peoples R China

2.Chinese Acad Fisheries Sci, East China Sea Fisheries Res Inst, Shanghai 200090, Peoples R China

3.Nanjing Univ, State key Lab Pollut Control & Resources Reuse, Nanjing 210093, Jiangsu, Peoples R China

关键词： aromatic hydrocarbons;toxicity;C. vulgaris;CoMFA;CoMSIA

期刊名称：PROGRESS IN ENVIRONMENTAL SCIENCE AND ENGINEERING, PTS 1-4

ISSN： 1022-6680

年卷期： 2013 年 610-613 卷

页码：

收录情况： SCI

摘要： By using CoMFA and CoMSIA methods, the new quantitative structures of 25 aromatic hydrocarbons and the 96 hr-EC50 data with C. vulgaris have been investigated to obtain more detailed insight into the relationships between molecular structure and bioactivity. Compared to CoMFA (the average Q(LOO)(2) option=0.610), CoMSIA (the average Q(LOO)(2)=0.736) has the better results with robustness and stability. CoMSIA analysis using steric, electrostatic, hydrophobic, and H-bond donor and acceptor descriptors show H-bond donor is the common factor for influencing the toxicity, the steric and electrostatic descriptors are next and the hydrophobic descriptor was last. From the contour maps, the number of benzene ring is more crucial for the compound toxicity and the compounds with more benzene ring make toxicity increased. Under the same number of benzene ring, the kind of substituent group and the formed ability of H-bond are the other parameters to influencing the aromatic hydrocarbons toxicity.

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