西安石油大学学报（自然科学版）2011，Vol.26Issue(5)：69-73,5.
25种持久性有机污染物飞灰-水分配系数的定量结构性质关系研究
摘要
Abstract
Two quantitative structure property relationship (QSPR) models for predicting the soot - water partition coefficient (Kac) of persistent organic pollutant ( POP) were established using multivariate linear regression ( MLR) and radial basis function artificial neural network (RBF-ANN) respectively. The obtained models were assessed with leave one out cross validation. The soot - water partition coefficients (Kac) of 25 persistent organic pollutants were predicted using two models. The relative square-error and the correlation coefficient between the data predicted by using MLR model and the measured data are 6. 31% and 0. 823 3 separately, while those by using RBF-ANN model are 3.03% and 0.962 3 separately, which shows that two methods all can be used for establishing the soot - water partition coefficient prediction model,but the prediction accuracy of the model established by RBF-ANN is higher than that by MLR.关键词
定量结构性质关系/飞灰-水分配系数/持久性有机污染物/径向基函数人工神经网络/多元线性回归Key words
persistent organic pollutant/QSPR/soot-water partition coefficient/radial basis function artificial neural network/multivariate linear regression分类
化学化工引用本文复制引用
焦龙,张群正..25种持久性有机污染物飞灰-水分配系数的定量结构性质关系研究[J].西安石油大学学报（自然科学版）,2011,26(5):69-73,5.基金项目
陕西省自然科学基金项目(编号:2010JQ2003) （编号:2010JQ2003）
陕西省教育厅专项科研计划项目(编号:2010JK780) （编号:2010JK780）
陕西省“13115”科技创新工程重大科技专项(编号:2010ZDKG-46) （编号:2010ZDKG-46）
