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RESEARCH PRODUCT
Calculation of chromatographic properties of barbiturates by molecular topology
M. T. Salabert-salvadorFacundo Pérez-giménezJ. Jaén-oltraF. J. García-marchR. A. Cercós-del-pozoG. M. Antón-fossubject
Quantitative structure–activity relationshipChromatographyChemistryPolarity (physics)ElutionMultivariable calculusOrganic ChemistryClinical BiochemistryRegression analysisStability (probability)BiochemistryAnalytical ChemistryLinear regressionRandomnessdescription
A study has been made of the relationship between the RF values obtained by thin layer chromatography for a group of barbiturates and the connectivity indices proposed by Kier and Hall. By using multivariable regression we obtained the corresponding connectivity functions, which were selected on the basis of their respective statistics parameters. The regression analysis of the connectivity functions shows a correct prediction of the experimental elution sequence for this group of molecules on silicagel with two mobile phases of different polarity. The corresponding random and stability studies of the different prediction models selected were carried out, demonstrating good stability and null randomness in all cases. The results also demonstrated that different structural features determine the RF values in TLC of barbiturates.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-12-01 | Chromatographia |