基于有机化合物定量结构与色谱相对保留时间的关系，对26个甲氧基多溴联苯醚化合物进行了B3LYP/6-31G*水平上的结构优化，并在优化结构基础上进行了分子连接性指数和量子化学结构参数的提取。应用SPSS统计软件对甲氧基多溴联苯醚化合物的色谱相对保留时间与分子连接性指数进行了多元线性回归( MLR)。结果表明，三阶类分子连接性指数可以很好地表达甲氧基多溴联苯醚化合物色谱相对保留时间与结构描述符之间的定量关系。用外部测试集的方法对模型预测能力进行了验证，结果表明：所建立的QSRR模型具有较强的稳健性和预测能力。%Based on quantitative relationship between the structures and their chromatographic relative retention times of organic compounds,geometrical optimization has been performed at the B3LYP/6-31G*level of theory for 26 investigated methoxylated po-lybrominated biphenyl ethers. On the basis of optimized structure,their molecular connectivity indices and quantum chemistry pa-rameters have been extracted. Linear relationships between chromatographic relative retention times of methoxylated polybrominated biphenyl ethers and the structural descriptors have been established by multiple linear regression method( MLR) of SPSS statistical software. The result shows that the third-order connectivity indexes can be well used to express the quantitative relationships between structure and chromatographic relative retention time of methoxylated polybrominated biphenyl ethers. The predictive power of the models were examined for the external test set,which has validated the strong robustness and good predictive ability of our models.
展开▼
