物理化学学报Issue(1)：73-82,10.DOI:10.3866/PKU.WHXB201410281
采用QSPR模型预测手性二芳基甲烷衍生物保留因子与分离因子
Predicting Retention and Separation Factors of Chiral Diarylmethane Derivates by QSPR Models
摘要
Abstract
Quantitative structure-property relationship (QSPR) studies on retention and separation factors of chiral compounds play a key role in predicting the retention and separation factors even the elution order of enantiomers. Chiral diarylmethane derivates were selected for computing molecular structural descriptors using VolSurf program. Models were built between the descriptors and retention as well as separation factors. The robustness of the model with respect to separation factors was assessed by external validation through the test set, leave-many-out cross-validation and Y-randomization test. The results were satisfactory. Analysis on the variables shows that the molecular globularity, hydrophilic regions at median energy levels, hydrophilic-lipophilic balance, amphiphilic moment, suitable hydrogen bond donors and acceptors are beneficial to the retention of enantiomers on the chiral stationary phase. Large differences of the hydrophilic regions at high energy levels, hydrophobic regions at low energy levels, amphiphilic moment, suitable hydrogen bond donors and acceptors, and anion regions between enantiomers are advantageous to the separation of enantiomers on the chiral stationary phase. These models allow the prediction of retention and separation factors, especially the elution order of enantiomers.关键词
手性/分子建模/VolSurf/二芳基甲烷/偏最小二乘Key words
Chirality/Molecular modeling/VolSurf/Diarylmethane/Partial least squares分类
化学化工引用本文复制引用
胡桂香,骆成才,潘善飞,蒋勇军,邹建卫..采用QSPR模型预测手性二芳基甲烷衍生物保留因子与分离因子[J].物理化学学报,2015,(1):73-82,10.基金项目
The project was supported by the National Natural Science Foundation of China (21002088,21272211) and Program of Science and Technology of Ningbo, China (2013D1003).国家自然科学基金(21002088,21272211)和宁波市科技计划(2013D1003)资助项目 （21002088,21272211）
