摘要
应用灰色系统理论和最小二乘法原理 ,推导出双变量连续微分CGM ( 1 ,1 ,2 )B模型 ,并将该模型用于化合物物性参数及溶质色谱保留行为的预测。用该模型研究了多环芳烃及烷基苯异构体的疏水性常数 (logP)与分子连通性指数 ( χ)、分子长 /宽之比 (L/B)和范德华表面积 (Aw)的关系 ,预测结果的平均相对偏差不超过 1 %。并且在不同流动相和色谱柱下 ,研究了几组烷基苯异构体的保留行为与疏水性常数 (logP)和分子连通性指数 ( χ)的关系。结果表明 ,在不同色谱条件下 ,烷基苯异构体的保留行为与其结构参数密切相关 ,但是固定用某个参数描述该关系并不能满足预测要求。建立的CGM ( 1 ,1 ,2 )B模型适合描述溶质的物性参数及保留行为与分子结构参数之间的复杂关系 ,为结构 -特性定量关系(QSPR)和结构 -色谱保留定量关系 (QSRR)研究提供了一种新的有效方法。
Based on gray system theory and the least-square method, a continuous differential double variable gray model CGM (1,1,2) B is firstly derived to investigate the relationships among the physicochemical parameter, hydrophobic parameter (log P ) of polycyclic aromatic hydrocarbons and isomeric alkylbenzenes and molecular structure parameter, molecular connectivity index ( χ ), the shape parameter ( L/B ) and Van der Waals surface area ( A w). The relationships among the capacity factors of isomeric alkylbenzenes, the hydrophobic parameter (log P ) and molecular connectivity index ( χ ) on C 18 , C 8, C p , C 2 columns with different aqueous acetonitrile and aqueous methanol mobile phase are also studied by CGM (1,1,2) B model, which overcomes the defficiency of the unitary variable gray models. The results prove that there exits high correlations between the retention of isomeric alkylbenzenes and molecular structure parameters, but the relationships which only contain some structure parameters cannot be used for prediction of the solute retention. The CGM (1,1,2) B is completely adaptable to the investigation on the relationship among the physicochemical parameters, retention behavior and molecular structure parameters in HPLC. The model is a new effective method for Quantitative Structure-Property Relationship and Quantitative Structure-Retention Relationship study.
出处
《石油化工高等学校学报》
CAS
2000年第3期13-18,共6页
Journal of Petrochemical Universities
基金
国家自然科学基金!资助项目 ( 2 950 50 3 6)
关键词
灰色系统
芳香烃
疏水性
QSPR
液相色谱
模型
Gray system
Retention behavior
Structure parameters
Quantitative relationship
