2D/3D-QSAR comparative study on mutagenicity of nitroaromatics

CORC > 南海海洋研究所 > 中国科学院南海海洋研究所 > 热带海洋环境国家重点实验室(LTO)

	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
	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.