Application of QSAR/QSPR in fate evaluation and risk assessment of POPs

作者：Wang Bin; Yu Gang^*; Huang Jun; Hu Hangying

来源：Progress in Chemistry, 2007, 19(10): 1612-1619.

• quantitative structure-activity/property relationship (QSAR/QSPR)
• persistent organic pollutants
• (Pops)
• fate
• risk assessment

Persistent organic pollutants (Pops) are very hazardous organic pollutants that have caused much attention all over the world. The fate evaluation and risk assessment of Pops need a great deal of reliable property data and toxicity data. Quantitative structure-activity/property relationship (QSAR/QSPR) can make it possible to acquire these data efficiently. QSAR/QSPR models have been widely used to predict the biological activities/properties of Pops and fill the missing data, and to explain the principle of environmental process and mechanism of ecological effects. In recent years, QSAR/QSPR models have also been further used to screen new Pops substances, model the fate of Pops and perform risk assessment caused by Pops. In this paper, the basic application of QSAR/QSPR in the prediction of properties and biological activities of Pops is reviewed. The advanced application of QSAR/QSPR in the fate evaluation and risk assessment of Pops is also presented, and the prospect of QSAR/QSPR research in the field of Pops is proposed.

• 出版日期2007-10
• 单位清华大学