Computational chemical analysis of the retention of acidic drugs on a pentyl-bonded silica gel in reversed-phase liquid chromatography.
A fast method to obtain a quantitative structure-retention relationship is required in chromatography for the rapid optimization of chromatographic separation conditions. Chromatographic data of acidic drugs are analyzed by a computational chemical method to simulate chromatographic simulation. The direct interaction between a model phase and a drug is calculated as an energy value using the molecular mechanics calculation of CAChe. Computational chemistry using a model adsorbent is a new method for quantitative analysis of retention in reversed-phase liquid chromatography. The correlation coefficient is 0.878 (n = 19) between the retention factors of acidic drugs and interaction energy values of the final structure (DeltaFS) between an acidic drug and model pentyl-bonded phase.
Hanai
Toshihiko
T
Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606-8225. thanai@attglobal.net
Miyazaki
Rie
R
Koseki
Ayako
A
Kinoshita
Toshio
T
D000143:Acids / Q000737:chemistry; D000327:Adsorption; D002853:Chromatography, Liquid / Q000295:instrumentation / Q000379:methods*; D006863:Hydrogen-Ion Concentration; D004364:Pharmaceutical Preparations / Q000032:analysis*; D058428:Silica Gel; D012822:Silicon Dioxide
D000143:Acids; D004364:Pharmaceutical Preparations; D058428:Silica Gel; D012822:Silicon Dioxide