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 Citations (Scopus)

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 2007

Fingerprint

Biphenyl Compounds
Molecular Structure
Molecular structure
Gases
Atoms
Liquids
diphenyl

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
  • Clinical Biochemistry

Cite this

QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors. / Lu, Chunhui; Jalbout, Abraham F.; Adamowicz, Ludwik; Wang, Yang; Yin, Chunsheng.

In: Chromatographia, Vol. 66, No. 9-10, 11.2007, p. 717-724.

Research output: Contribution to journalArticle

Lu, Chunhui ; Jalbout, Abraham F. ; Adamowicz, Ludwik ; Wang, Yang ; Yin, Chunsheng. / QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors. In: Chromatographia. 2007 ; Vol. 66, No. 9-10. pp. 717-724.
@article{19fcaf26ce3f4ffbb1a899ad3f26424f,
title = "QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors",
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.",
keywords = "Atom-type E-state, Gas chromatographic and liquid chromatographic retention indices, MEDV-13, Polyhalogenated biphenyls, Quantitative structure-retention relationship",
author = "Chunhui Lu and Jalbout, {Abraham F.} and Ludwik Adamowicz and Yang Wang and Chunsheng Yin",
year = "2007",
month = "11",
doi = "10.1365/s10337-007-0382-8",
language = "English (US)",
volume = "66",
pages = "717--724",
journal = "Chromatographia",
issn = "0009-5893",
publisher = "Springer Vieweg",
number = "9-10",

}

TY - JOUR

T1 - QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors

AU - Lu, Chunhui

AU - Jalbout, Abraham F.

AU - Adamowicz, Ludwik

AU - Wang, Yang

AU - Yin, Chunsheng

PY - 2007/11

Y1 - 2007/11

N2 - 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.

AB - 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.

KW - Atom-type E-state

KW - Gas chromatographic and liquid chromatographic retention indices

KW - MEDV-13

KW - Polyhalogenated biphenyls

KW - Quantitative structure-retention relationship

UR - http://www.scopus.com/inward/record.url?scp=35848961697&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=35848961697&partnerID=8YFLogxK

U2 - 10.1365/s10337-007-0382-8

DO - 10.1365/s10337-007-0382-8

M3 - Article

AN - SCOPUS:35848961697

VL - 66

SP - 717

EP - 724

JO - Chromatographia

JF - Chromatographia

SN - 0009-5893

IS - 9-10

ER -