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

作　　者：WANG Xiaodong1, LIN Zhifen2, YIN Daqiang1, LIU Shushen1 & WANG Liansheng1 1. State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment at Nanjing University, Nanjing 210093, China 2. Key Laboratory of Tropical Marine Environmental Dynamics, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Guangzhou 510301,China 

出　　处：《Science China Chemistry》2005年第3期246-252,共7页中国科学（化学英文版）

基　　金：the National Key Project of Basic Research(Grant No.2003CB415002);National Natural Science Foundation of China(Grant No.20177008);EU International Scientific Cooperative Project(Grant No.ICA4-CT-2001-10039);863 High Tech.Project of China(Grant No.2001AA640601-4);Top 6 Talents Training Program of Jiangsu Province and Innovative Young Talents Program.

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 as-sessment 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 or-bital theory based classic structure-activity relationships and comparative molecular field analysis (CoMFA). A comparison is undertaken in respect of the interpretation of mechanism and predic-tive ability for these two categories of QSAR approaches and highly predictive QSAR models have been developed.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 as-sessment 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 or-bital theory based classic structure-activity relationships and comparative molecular field analysis (CoMFA). A comparison is undertaken in respect of the interpretation of mechanism and predic-tive ability for these two categories of QSAR approaches and highly predictive QSAR models have been developed.

关 键 词：nitroaromatics  mutagenicity  mechanism  3D-QSAR  CoMFA. 

分 类 号：X131[环境科学与工程—环境科学]