2D/3D-QSAR comparative study on mutagenicity of nitroaromatics | |
Wang, XD ; Lin, ZF ; Yin, DQ ; Liu, SS ; Wang, LS | |
刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
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2005 | |
卷号 | 48期号:3页码:246-252 |
关键词 | nitroaromatics mutagenicity mechanism 3D-QSAR CoMFA |
ISSN号 | 1006-9291 |
通讯作者 | wangxd@nju.edu.cn |
中文摘要 | 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. |
学科主题 | Chemistry, Multidisciplinary |
收录类别 | SCI |
WOS记录号 | WOS:000230686600010 |
公开日期 | 2011-07-03 |
内容类型 | 期刊论文 |
源URL | [http://ir.scsio.ac.cn/handle/344004/5707] ![]() |
专题 | 南海海洋研究所_热带海洋环境国家重点实验室(LTO) |
推荐引用方式 GB/T 7714 | 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.(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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