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Indexed by:期刊论文
Date of Publication:2012-10-15
Journal:生态毒理学报
Included Journals:PKU、ISTIC、CSCD
Volume:07
Issue:5
Page Number:549-555
ISSN No.:1673-5897
Key Words: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
Abstract: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.
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