Linear regressions based on qsrr models for the prediction of chromatographic retention of some five-membered nitrogen-containing heterocycles

A. V. Bulanova   ; Yu. L. Polyakova

Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ, no. 2 (2010), pp. 145-158

Résumé

This work deals with twenty substances composed of five-membered nitrogen-containing heterocycles. The relationships between the chromatographic retention factor $(k)$ and those physicochemical and topological properties which are relevant in quantitative structure-retention relationship (QSRR) studies, such as the polarizability ($\alpha $), molar refractivity (MR), lipophilicity ($log\, P$), dipole moment ($\mu$), molecular surface area ($S_M$), molecular connectivity indexes (${}^0 \chi \sim {}^5\chi$), Wiener index ($W$), Kier flexibility index ($\phi$), and Harary index ($H$) were investigated. The accuracy of the simple linear regressions between the chromatographic retention (CR) and some descriptors for all of the compounds was satisfactory. The QSRR models of these compounds could be predicted with a multiple linear regression (MLR) equations having the statistical index, $r^2 = 1.0$. This work demonstrated the successful application of the MLR approaches through the development of accurate predictive equations for $k$ in liquid chromatography.

Détail

Keywords: QSRR, five-membered nitrogen-containing heterocycles, retention factor, correlation.

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