QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors

Chunhui Lu, Abraham F. Jalbout, Ludwik Adamowicz, Yang Wang, Chunsheng Yin

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Gas chromatographic and liquid chromatographic retention indices of polyhalogenated biphenyl compounds are successfully modeled by using two 2D descriptors of recently introduced MEDV-13 and atom-type E-state indices derived directly from the molecular structure. A five-variable regression equation was generated for the GC retention indices of 54 PHBs with the correlation coefficient (R) and relative standard deviation being 0.9921 and 2.4%. Also, a five-variable regression equation was generated for the LC retention indices of 56 PHBs with the correlation coefficient (R) and relative standard deviation of 0.9831 and 8.0%. The selected indices have been meaningful by using a molecular fragment analysis tool. Additionally, the leave-one-out cross-validation method demonstrates that the obtained models are statistically significant and reliable.

Original languageEnglish (US)
Pages (from-to)717-724
Number of pages8
JournalChromatographia
Volume66
Issue number9-10
DOIs
StatePublished - Nov 1 2007

Keywords

  • Atom-type E-state
  • Gas chromatographic and liquid chromatographic retention indices
  • MEDV-13
  • Polyhalogenated biphenyls
  • Quantitative structure-retention relationship

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Clinical Biochemistry
  • Organic Chemistry

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