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QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties
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  • QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties
  • QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties
저자명
Polyakova. Yulia,Jin. Long Mei,Row. Kyung-Ho
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2006년|27권 2호|pp.211-218 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.