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Progress in Chemistry 2009, Vol. 21 Issue (10): 2235-2241 Previous Articles   Next Articles

• Review •

QSAR Study on Chiral Chemicals and Further Application in Environmental Science

Mu Yunsong;  Liu Lei;  Zhang Aiqian**;  Lin Yuan; Wang Liansheng   

  1. (State Key Laboratory of Pollution Control and Resource Reuse，School of Environment, Nanjing University，Nanjing 210093，China)
  • Received: Revised: Online: Published:
  • Contact: Zhang Aiqian E-mail:aqzh@nju.edu.cn
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In this paper, the current progress of quantitative structure–activity relationships (QSAR) study is reviewed in the field of investigating chiral chemicals. Different QSAR methods, from two dimensions to three ones, have heterogeneous chiral descriptors to distinguish two enantiomers in the evaluation of their stereospecific process. The classical 2D-QSAR, HQSAR, chiral topological index (CTI) and CoMFA have been introduced, focusing on how to interpret the asymmetry of chiral chemicals. Furthermore, studies on the enantioselective behavior of chiral contaminants in recent decade are also presented including our available research progress. Finally, the outlook of QSAR studies on chiral environmental contaminants is proposed but with a challenge that more attention should be paid to advanced application of chiral QSAR.

Contents
1 Introduction
2 Application of QSAR in the field of investigating chiral chemicals with enantiospecificity
2.1 Classical 2D-QSAR
2.2 Holographic QSAR (HQSAR)
2.3 QSAR based on chiral topological index (CTI)
2.4 Comparative molecular field analysis (CoMFA)
3 Research progress on chiral contaminants in environmental process
4 Available research progress
4.1 HQSAR study on chiral organophosphorus pesticide
4.2 CoMFA study on chiral organophoshporus pesticide
5 Challenge and outlook
6 Conclusion

Key words: chirality, QSAR, enantioselectivity, environmental contaminants

CLC Number: 

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