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学科主题: Chemistry, Multidisciplinary
题名: 2D/3D-QSAR comparative study on mutagenicity of nitroaromatics
作者: Wang, XD ; Lin, ZF ; Yin, DQ ; Liu, SS ; Wang, LS
通讯作者: wangxd@nju.edu.cn
关键词: nitroaromatics ; mutagenicity ; mechanism ; 3D-QSAR ; CoMFA
刊名: SCIENCE IN CHINA SERIES B-CHEMISTRY
发表日期: 2005
卷: 48, 期:3, 页:246-252
收录类别: sci
部门归属: Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China; Chinese Acad Sci, S China Sea Inst Oceanol, Key Lab Trop Marine Environm Dynam, Guangzhou 510301, Peoples R China
项目归属: LED
摘要: Nitroaromatics are typical toxic organic pollutants and are ubiquitous in environment with diverse structures. They are widely used in many industries and formed during many natural and anthropogenic processes. Most of these pollutants are potentially carcinogenic and the assessment and prediction of the mutagenicity of nitroaromatics are of great interest. In this paper the structure-mutagenicity relationships of 219 nitroaromatics are investigated by molecular orbital theory based classic structure-activity relationships and comparative molecular field analysis (CoMFA). A comparison is undertaken in respect of the interpretation of mechanism and predictive ability for these two categories of QSAR approaches and highly predictive QSAR models have been developed.
WOS记录号: WOS:000230686600010
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.scsio.ac.cn/handle/344004/5707
Appears in Collections:热带海洋环境动力实验室(LTO)_期刊论文

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Recommended Citation:
Wang, XD; Lin, ZF; Yin, DQ; Liu, SS; Wang, LS.2D/3D-QSAR comparative study on mutagenicity of nitroaromatics,SCIENCE IN CHINA SERIES B-CHEMISTRY,2005,48(3):246-252
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文件名: 2D 3D-QSAR comparative study on mutagenicity of ni-troaromatics.pdf
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