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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 2
BKCSDE 27(2)
February 20, 2006 

QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties
Yulia Polyakova, Long Mei Jin, Kyung Ho Row*
Nitrogen-containing heterocycles, Retention factor, QSPR, Correlation
This work deals with 24 substances composed of nitrogen-containing heterocycles. The relationships between the chromatographic retention factor (k) and those physicochemical properties which are relevant in quantitative structure-properties relationship (QSPR) studies, such as the polarizability (α), molar refractivity (MR), lipophilicity (logP), dipole moment (μ), total energy (Etot), heat of formation (ΔHf), molecular surface area (SM), and binding energy (Eb), were investigated. The accuracy of the simple linear regressions between the chromatographic retention and the descriptors for all of the compounds was satisfactory (correlation coefficient, 0.8 ≤ r ≤ 1.0). The QSPR models of these nitrogen-containing heterocyclic compounds could be predicted with a multiple linear regression equation having the statistical index, r = 1.000. This work demonstrated the successful application of the multiple linear approaches through the development of accurate predictive equations for retention factors in liquid chromatography.
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