Quantitative Structure-Retention Relationship (QSRR) study for predicting gas chromatographic retention times for some stationary phases

被引：8
|
作者：
Beteringhe, Adrian [1 ]
Radutiu, Ana C. [1 ]
Culita, Daniela C. [1 ]
Mischie, Alice [1 ]
Spafiu, Florica [1 ]
机构：
[1] Romanian Acad, Inst Phys Chem Ilie Murgulescu, Bucharest 060021, Romania
来源：
QSAR & COMBINATORIAL SCIENCE | 2008年 / 27卷 / 08期
关键词：
D O I：
10.1002/qsar.200730097
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
A QSPR study was realized in order to predict the Retention Times (RT) determined from interaction between two types of solutes (alcohols and esters) and six Stationary Phases (SPs), five of them specials (la-e) and a classical one (OV-25), by correlating the adjusted RTs, t'(R) determined for each SPs at temperature between 70 and 140 degrees C with the values of molecular descriptors implemented in CODESSA program. New topological indices R-AF (for alcohols) and Delta(A) (for esters) derived from local invariants of chemical graphs of alcohols and esters determine an increase in predictive power of models where these descriptors have been used.
引用
收藏
页码：996 / 1005
页数：10
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