分子电性作用矢量用于芳香族化合物的 定量结构-生物降解性相关研究
Molecular electronegativity interaction vector and its application in quantitative structure-biodegredability relationship for aromatic compounds
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摘要: 基于定量结构-生物降解性相关(QSBR)研究芳香族类化合物的性质具有重要意义。采用分子电性作用矢量(MEIV)表征芳香族有机物的分子结构,运用多元线性回归建立定量QSBR模型,同时采用逐步回归结合统计检测筛选模型变量,建立了60个芳香族化合物生物降解最大去除率(QTOD)与其结构间的回归方程。另外采用内部及外部双重验证的办法深入分析和检验模型的稳定性。建模的复相关系数(Rcum)、留一法(LOO)交互校验复相关系数(Qcum)和外部样本校验复相关系数(Qext)分别为0.891、0.809和0.877。表明用MEIV表征芳香族有机物分子结构信息较好,所建QSBR模型的稳定性和预测能力良好。Abstract: Study on quantitative structure-biodegradability relationship (QSBR) of nitro aromatic compounds would be helpful in researching on the biodegradability of aromatic compounds.The molecular electronegativity-interaction vector (MEIV) was used to describe the chemical structures of 60 aromatic compounds and study the molecular structure in forecasting the maximum specific removal rates (QTOD) of aromatic compounds.Various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics.The models were examined by both internal and external validation on their stability.The correlation coefficients (Rcum) of the built models,leave-one-out (LOO) cross-validation (Qcum) and predicted values versus experimental ones of external samples (Qext) are 0.891,0.809 and 0.877 respectively.Satisfactory results showed that the information related to the activity of aromatic compounds could preferably be expressed by MEIV.