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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

Title	QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties
Author	Yulia Polyakova, Long Mei Jin, Kyung Ho Row*
Keywords	Nitrogen-containing heterocycles, Retention factor, QSPR, Correlation
Abstract	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 (E_tot), heat of formation (ΔH_f), molecular surface area (S_M), and binding energy (E_b), 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.
Page	211 - 218
Full Text	PDF

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