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论文类型：期刊论文

发表时间：2008-07-01

发表刊物：SCIENCE IN CHINA SERIES B-CHEMISTRY

收录刊物：SCIE、EI

卷号：51

期号：7

页面范围：593-606

ISSN号：1006-9291

关键字：(Q)SARs; ecological risk assessment; application domain; stability; predictive power

摘要：Structure-activity relationship (SAR) and quantitative structure-activity relationship (QSAR), collectively referred to as (Q)SARs, play an important role in ecological risk assessment (ERA) of organic chemicals. (Q)SARs can fill the data gap for physical-chemical, environmental behavioral and ecotoxicological parameters of organic compounds; they can decrease experimental expenses and reduce the extent of experimental testing (especially animal testing); they can also be used to assess the uncertainty of the experimental data. With the development for several decades, (Q)SARs in environmental sciences show three features: application orientation, multidisciplinary integration, and intelligence. Progress of (Q)SAR technology for ERA of toxic organic compounds, including endpoint selection and mathematic methods for establishing simple, transparent, easily interpretable and portable (Q)SAR models, is reviewed. The recent development on defining application domains and diagnosing outliers is summarized. Model characterization with respect to goodness-of-fit, stability and predictive power is specially presented. The purpose of the review is to promote the development of (Q)SARs orientated to ERA of organic chemicals.