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对手性化合物的保留因子和分离因子进行定量结构-特征关系(QSPR)研究,对于预测保留因子和分离因子甚至对映体的洗脱顺序都起着重要作用.本文选择手性二芳基甲烷衍生物为研究对象,采用Vol Surf程序计算分子结构参数,并分别在其与保留因子以及分离因子间建立模型,采用测试集外部检验、留多法交叉验证和Y随机性检验等方法对分离因子模型的鲁棒性进行了评估,结果令人满意.对变量进行分析显示,分子的球形性,中等能级的亲水区、亲水-亲脂平衡、两亲矩、合适的氢键给体和受体均有利于异构体在手性固定相上的保留;一对对映体的高能级的亲水区、低能级的疏水区、两亲矩、合适的氢键给体和受体以及阴离子区之间大的差异对对映体在手性固定相上的分离是有利的.利用这些模型,可以轻松地预测对映体的保留因子和分离因子,甚至洗脱顺序.
Quantitative structure-property relationship (QSPR) studies of retention and separation factors of chiral compounds play an important role in predicting the retention factors and separation factors and even the elution order of enantiomers.In this paper, chiral diaryl methane derivatization The Vol Surf program was used to calculate the molecular structure parameters. The models were established between them and the retention factor and separation factor respectively. The separation factor model was established by using the test set external test, the left multi-method cross-validation and the Y random test. And the results were satisfactory.Analysis of the variables showed that the molecular sphericity, the hydrophilic region at middle level, the hydrophilic-lipophilic balance, the amphiphilic moment, the suitable hydrogen bond donor and Receptors favor the retention of isomers on the chiral stationary phase; a pair of enantiomeric high-energy hydrophilic regions, low-energy hydrophobic regions, amphiphiles, suitable hydrogen bond donors and acceptors, and The large difference between the anionic regions is advantageous for the separation of the enantiomers on the chiral stationary phase.Using these models it is easy to predict the enantiomeric retention and separation factors and even the elution order.