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

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Abstract

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.

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Authors and Affiliations

  1. State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment at Nanjing University, 210093, Nanjing, China

    Xiaodong Wang, Daqiang Yin, Shushen Liu & Liansheng Wang

  2. Key Laboratory of Tropical Marine Environmental Dynamics, South China Sea Institute of Oceanology, Chinese Academy of Sciences, 510301, Guangzhou, China

    Zhifen Lin

Authors
  1. Xiaodong Wang
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  2. Zhifen Lin
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  3. Daqiang Yin
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  4. Shushen Liu
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  5. Liansheng Wang
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Correspondence to Liansheng Wang.

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Wang, X., Lin, Z., Yin, D. et al. 2D/3D-QSAR comparative study on mutagenicity of nitroaromatics. Sc. China Ser. B-Chem. 48, 246–252 (2005). https://doi.org/10.1360/04yb0077

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  • DOI: https://doi.org/10.1360/04yb0077

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