有机污染物生物降解性预测模型  

Predicting Models for Biodegradability of Organic Pollutants

作　　者：李彦莹[1] 李雪花[1] 杨先海[1] 陈广超[1] 陈景文[1] 

机构地区：[1]大连理工大学环境学院工业生态与环境工程教育部重点实验室,大连116024

出　　处：《生态毒理学报》2012年第5期549-555,共7页Asian Journal of Ecotoxicology

基　　金：国家863计划重点项目(2010AA065105);工业生态与环境工程教育部重点实验室开放课题

摘　　要：生物降解性是评估污染物环境持久性的重要依据,也是化学品是否获准生产及进入市场的评价指标。采用17位生物降解领域专家评估的生物降解等级数据,通过功能树(FT)算法建立了包含15个分子结构参数的初级生物降解和最终生物降解预测模型。外部验证结果表明,模型具有较好的预测准确性,初级生物降解性加权准确度(weighted accuracy,WA):训练集WA=84.1%,验证集WA=78.9%;最终生物降解性WA:训练集WA=91.0%;验证集WA=83.6%。预测正确性对化合物的杠杆值作图,表征了生物降解性模型的应用域。Biodegradability is significant for the evaluation of environmental persistence of pollutants, which has become a criterion of evaluation on a chemical allowing to be manufactured and market. The primary bio- degradation and ultimate biodegradation models which contained 15 molecular structure descriptors were de- veloped employing 17 biodegradation experts evaluating rating data and functional tree algorithm. The external validation results indicated that the models have a good predictive ability. The weighted accuracy （WA） of primary biodegradation is 84.1% and 78.9% for training set and validation set, respectively. WA for ultimate biodegradation is 91.0% and 83.6% for training set and validation set, respectively. Moreover, the applicability domain of the biodegradation models were characterized by the plots of prediction accuracy versus leverage values of chemicals.

关 键 词：有机污染物 初级生物降解性 最终生物降解性 预测模型 功能树 

分 类 号：X171.5[环境科学与工程—环境科学]