Bulletin of the Korean Chemical Society

  • 제27권2호
  • /
  • Pages.211-218
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  • 2006
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties

  • Polyakova, Yulia (Center for Advanced Bioseparation Technology and Dept. of Chem. Eng. Inga University) ;
  • Jin, Long Mei (Center for Advanced Bioseparation Technology and Dept. of Chem. Eng. Inga University) ;
  • Row, Kyung-Ho (Center for Advanced Bioseparation Technology and Dept. of Chem. Eng. Inga University)
  • 발행 : 2006.02.20
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초록

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 $(\alpha)$, molar refractivity (MR), lipophilicity (logP), dipole moment $(\mu)$, total energy $(E_{tot})$, heat of formation $(\Delta H_f)$, 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, $0.8 \leq r \leq 1.0$). 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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