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Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (18): 1889-1896. Previous Articles     Next Articles

Original Articles

基于估计均方差的统计量Sp的修正变量选择法用于持久性有机污染物毒性研究

易忠胜1, 刘树深*,1,2   

  1. (1桂林工学院材料与化学工程系 桂林 541004)
    (2同济大学环境学院 长江水环境教育部重点实验室 上海 200092)
  • 投稿日期:2005-08-06 修回日期:2006-03-21 发布日期:2006-09-28
  • 通讯作者: 刘树深

Modified Variable Selection Based on Estimated Root Mean Square Statistic Sp for Studying Toxicity of Persistent Organic Pollutants

YI Zhong-Sheng1; LIU Shu-Shen*,1,2   

  1. (1 Department of Material and Chemical Engineering, Guilin University of Technology, Guilin 541004)
    (2 Key Laboratory of Yangtze Aquatic Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092)
  • Received:2005-08-06 Revised:2006-03-21 Published:2006-09-28
  • Contact: LIU Shu-Shen

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A modified variable selection based on the estimated root mean square statistic Sp (MVSSp), has been developed. The molecular electronegativity distance vector (MEDV) based on 13 atom type (MEDV) and their quadratic terms were used to describe the molecular structures of polychlorinated dibenzofurans (PCDFs), polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated biphenyls (PCBs) isomers. With the choices of some appropriate descriptors by MVSSp, several QSAR models, between the MEDV and the abilities of three types of persistent organic pollutants (POPs) bound to the cytosolic aryl hydrocarbon receptor (AhR), the stimulating induction to aryl hydrocarbon hydroxylase (AHH) and 7-ethoxyresorufin O-deethylase (EROD), were built. The qualities of those models are not worse than those of literature. And then the relations between the experiment toxicities and the molecular structures were dis-cussed. This study will help to provide a useful guideline for modeling and predicting the toxicity of POPs.

Key words: estimated root mean square statistic Sp, variable selection, MEDV, PCDDs, PCDFs, PCBs, toxicity