Retention modeling in gas chromatography by QSRR approach

M Moskovkina, I Bangov, A Patleeva
2013 Bulgarian Chemical Communications   unpublished
The Quantitative Structure-Retention Relationship (QSRR) approach was applied to model the retention behavior of substituted phenols in Gas Chromatography (GC). The experimental retention data for a set of 42 phenol derivates, including priority pollutants, separated on GC columns with different polarities-the non-polar SE-30 phase and the polar phases OV-225 and NGA, were taken from literature. The Multiple Linear Regression (MLR) statistical method was preferred for the QSRR developing. A
more » ... ge-related topological index (CTI), developed by one of the authors (I.B.) was probed as a global descriptor in order to measure and compare its potential to contribute to QSRRs. Analysis of the equations derived with different descriptors proved the ability to describe and evaluate the participants in the chromatographic retention process. Comparison of the numerical values of the regression coefficients in similar QSRR models for different stationary phases exhibits the specific features of solute-stationary phase interactions in each case. The parametric values of the regression coefficients in similar models for different stationary phases correlate with McReynolds phase selectivity.
fatcat:3rvs6zctcjhoraemxo2v2cvjdm