2D/3D-QSAR comparative study on mutagenicity of nitroaromatics
Wang, XD; Lin, ZF; Yin, DQ; Liu, SS; Wang, LS; wangxd@nju.edu.cn
2005
发表期刊SCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
卷号48期号:3页码:246-252
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.
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
关键词Nitroaromatics Mutagenicity Mechanism 3d-qsar Comfa
学科领域Chemistry, Multidisciplinary
收录类别sci
资助项目LED
WOS记录号WOS:000230686600010
引用统计
被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.scsio.ac.cn/handle/344004/5707
专题热带海洋环境国家重点实验室(LTO)
通讯作者wangxd@nju.edu.cn
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Wang, XD,Lin, ZF,Yin, DQ,et al. 2D/3D-QSAR comparative study on mutagenicity of nitroaromatics[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2005,48(3):246-252.
APA Wang, XD,Lin, ZF,Yin, DQ,Liu, SS,Wang, LS,&wangxd@nju.edu.cn.(2005).2D/3D-QSAR comparative study on mutagenicity of nitroaromatics.SCIENCE IN CHINA SERIES B-CHEMISTRY,48(3),246-252.
MLA Wang, XD,et al."2D/3D-QSAR comparative study on mutagenicity of nitroaromatics".SCIENCE IN CHINA SERIES B-CHEMISTRY 48.3(2005):246-252.
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