分子电性距离矢量用于多溴联苯醚分子结构表达及色谱保留时间预测

摘要

The molecular electrongativity-distance vector(MEDV) was used to describe the chemical structure of 209 polybrominated diphenyl ethers(PBDEs). The quantitative structure-retention relationship (QSRR) model of 6 MEDV variables was built by multiple linear regression (MLR) with the correlation coefficients (R) being 0. 995. A new model of 5 MEDV descriptors could be obtained by stepwise multiple regression(SMR)with the correlation coefficients (ft) being 0. 995 too. The predicted and observed chromatograph-ic relative retention times(RRT)were proved to be in accord with cross-validation (CV) .performed by leave-one-out (LOO) procedure with good results of correlation coefficients(R2cv)being 0. 987 and 0. 988 for all 6 MEDV variables and 5 MEDV variables respectively. It was concluded that the models can provide satisfactory estimation stability and favorable predictive ability.%应用分子电性距离矢量(MEDV)对多溴联苯醚(PBDEs)的209种同系物进行结构表征.通过多元线性回归的方法,建立了PBDEs定量结构-色谱保留(QSRR)关系的6个变量和5个变量的两种模型.两种模型的建模计算值复相关系数R均为0.995;用留一法(LOO)进行了交互检验,其复相关系数(R2cv)分别为0.987和0.988；结果表明:此定量结构活性相关模型具有较高的结构选择性和性质相关性,良好的估计能力和稳定性以及计算简便等优点.并用这两个模型对未知的多溴联苯醚( PBDEs)的色谱保留时间(RRT)进行了预测.