预测取代芳烃生物降解性的投影寻踪回归模型  

Projection Pursuit Regression Model for Predicting Biodegradability of Substituted Aromatic Hydrocarbon

作　　者：罗华军[1] 刘德富[1] 黄应平[1] 

机构地区：[1]三峡大学化学与生命科学学院,湖北宜昌443002

出　　处：《甘肃联合大学学报（自然科学版）》2012年第5期1-5,共5页Journal of Gansu Lianhe University :Natural Sciences

基　　金：湖北省高等学校优秀中青年科技创新团队计划项目(No.T200703)

摘　　要：计算了42种取代芳烃的WHIM描述子,分别采用多元逐步线性回归分析法和投影寻踪回归技术,对所研究化合物的生物降解性参数BOD值进行定量构效关系研究.逐步线性回归分析结果表明,三维分子描述子WHIM可以从分子的大小、形状、对称性和原子分布等方面全面描述整个分子的结构,取代芳烃的生物降解性主要与分子的形状、密度分布和对称性有关,并且受原子量、原子范德华体积及电子拓扑指数的影响.在逐步线性回归基础上构建了取代芳烃生物降解性的投影寻踪回归模型.由于采用了"审视数据-模拟-预测"这样一条探索性数据分析新途径,模型的稳定性和预测能力大大提高,决定系数R2为0.642,测试组平均相对百分误差为8.29%.Weighted holistic invariant molecular （WHIM） descriptors of 42 substituted aromatic hydrocarbons were calculated. The quantitative structure-biodegradability relationship study was performed with biodegradability parameter BOD by multiple stepwise linear regression analysis method and projection pursuit regression technique. The analysis results of stepwise linear regression indicated that the biodegradability of substituted aromatic hydrocarbon was related with molecular shape, atom density distribution and symmetry,and influenced by atomic masses,van der Waals volume and electroto- pological indices. The WHIM descriptors can capture the relevant molecular 3D information regarding the molecular size, shape, symmetry, and atom distribution. The projection pursuit regression model for biodegradability of substituted aromatic hydrocarbon was established based on multiple stepwise linear regression results. By using the new idea of ＂examination of data-simulation-forecast＂, the model sta- bility and forecast ability were obviously elevated. The traditional correlation coefficient （ R 2 ） of projection pursuit regression model was 0. 642 and the average percentage error for the testing set was 8.29%.

关 键 词：取代芳烃 生物降解性 WHIM描述子 投影寻踪回归模型 

分 类 号：X132[环境科学与工程—环境科学]