Published:Journal of Chromatographic Science,
ISSN 0021-9665Volume
40, Number 1, January 2002, pp. 7-13
Molecular Modeling of Quantitative Structure Retention Relationship
Studies: Retention Behavior of Polychlorinated Dibenzofurans on Gas Chromatographic
Stationary Phases of Varying Polarity by a Novel Molecular Distance Edge Vector
Zhihua
Lin[1],[2], Shushen Liu[3], and Zhiliang Li[4]
[1]Department of Chemistry, Yuzhou University, Chongqing 400033, China;
[2]Institute of Immunology, The Third Military Medical University, Chongqing 400038,
China;
[3]College of Environment and Chemistry and Chemical Engineering, Chongqing University,
Chongqing 400044, China; and
[4]Institute of Biomedical Engineering, Chongqing University, Chongqing 400044,
China
Chemical structures of polychlorinated dibenzodioxin (PCDD) congeners
are described by a novel molecular distance edge vector (VMDE), developed in
our laboratory, that consists of the modified molecular distance edge parameters
based on the identical group as a pseudo-atom instead of a traditional atom.
Quantitative structure retention relationships (QSRRs) between the new VMDE
parameters and the gas chromatographic retention behavior of PCDDs are then
generated by a multiple linear regression method for nonpolar, moderately polar,
and polar stationary phases. All QSRR models with a high correlation (R >
0.99) are developed for nonpolar, moderately polar, and polar columns (DB-5,
SP-2100, SE-54, and OV-1701). Cross validation with the leave-one-out procedure
is performed, and satisfactory results are obtained with high correlation. The
obtained results show that the new VMDE vector is adapted to characterize the
chemical structure and model the retention behavior of PCDDs on various polar
stationary phases.
Reproduction
of editorial content of this journal is prohibited without publisher’s
permission.
This
article is available in its entirety by fax for $40.00.
Visa, MasterCard & Amex accepted.
To
order electronicallyclick here or call: 847-647-2900 ext. 1323 or fax request to: 847-647-1155.
