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A new approach to structure-retention relationships

Dimov N., Stoev S.

Acta Chromatographica

1999

No. 9

55-65

The accuracy of two approaches for calculation of structure-retention relationships - "classical" (the descriptors are calculated for the basic structure) and "optimum" (the descriptors are calculated for a rotamer) - is compared in this work. The statistically greater accuracy of the 'optimum' approach confirms the possibility of rotation around s-bonds for the eight hydroxybenzoic acid derivatives during their adsorption in a C18 reversed-phase chromatographic column. It is demonstrated that stati-stically greater accuracy in QSRR calculations can be achieved when this possibility is taken into account.