QSAR/QSPR在POPs归趋与风险评价中的应用*

持久性有机污染物(POPs)是目前备受国际社会关注的高危害性有机污染物，对它们的环境归趋分析和风险评价需要获得大量可靠的性质数据和毒性数据，而定量结构活性/性质相关(QSAR/QSPR)方法为快速有效地获得这些数据提供了可能性。QSAR/QSPR模型已在预测POPs的生物活性/性质，补充缺失的基础数据及探求POPs的环境过程机制和生态效应机理等方面得到了广泛应用，近年来也在新POPs物质的筛选、归趋模拟以及风险评价等方面有着更进一步的应用或潜在应用前景。本文介绍了QSAR/QSPR在POPs性质和生物活性预测中的基本应用及其在POPs归趋和风险评价中的扩展应用，并对QSAR/QSPR在POPs研究领域的应用前景进行了展望。

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

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.