摘要
为了研究60种取代芳烃生物降解最大去除率(QTOD)的定量构效关系,利用最佳变量子集回归建立50种有机污染物(训练集)QTOD与新型分子连接性指数(mGtv)的五元QSBR(定量结构-生物降解相关性)模型,其传统判定系数(R2)、逐一剔除法(LOO)的交互验证系数(Q2)分别为0.841和0.792.据此模型可知取代芳烃生物降解控制步骤为酶催化反应,其中包含"诱导契合机理".利用反向传播(BP)算法获得了一个QSBR模型,其R2和估计标准误差分别为0.993和2.151,表明QTOD与这5个结构参数具有良好的非线性关系.
Quantitative structure-activity relationship （QSAR） between the maximum specific removal rates （QTOD） of biodegradation for 60 substituted aromatic molecules was studied.The five quantitative structure-biode-gradability relationship （QSBR） model between QTOD of biodegradation and a novel molecular connectivity index（mGvt） for 50 organic pollutants in the training set was developed by leaps-and-bounds regression（LBR）,the traditional correlation coefficient（R2）,the cross-validation correlation coefficient（Q2） of leave-one-out（LOO） were 0.841,0.792,respectively.From the model,the control step of biodegradation for substituted aromatic compounds is enzyme reaction,which includes ＂induced fit mechanism＂.A satisfying BP-QTOD model could be constructed with the back-propagation algorithm of artificial neural network,with the correlation coefficient and the standard error being 0.993 and 2.151,respectively,showing that the relationship between QTOD and the five structural parameters has a good nonlinear correlation.
出处
《华中科技大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2010年第3期108-111,共4页
Journal of Huazhong University of Science and Technology(Natural Science Edition)
基金
国家自然科学基金资助项目(20776149)
清华大学环境模拟与污染控制国家重点联合实验室基金资助项目(KJ2007001)
江苏省高校自然科学基金资助项目(08KJD610003)
徐州工程学院培育课题资助项目(XKY2008313)
关键词
取代芳烃
新型分子连接性指数
生物降解性
最大去除率
定量结构-生物降解相关性
substituted aromatic compound novel molecular connectivity index biodegradability maximum specific removal rate quantitative structure-biodegradability relationship
