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 language | English (US) |
---|---|
Pages (from-to) | 717-724 |
Number of pages | 8 |
Journal | Chromatographia |
Volume | 66 |
Issue number | 9-10 |
DOIs | |
State | Published - Nov 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