In:
Acta Periodica Technologica, National Library of Serbia, , No. 44 ( 2013), p. 229-237
Abstract:
The estimation of retention factors by correlation equations with
physico-chemical properties can be of great helpl in chromatographic studies.
The retention factors were experimentally measured by RP-HPTLC on impregnated
silica gel with paraffin oil using two-component solvent systems. The
relationships between solute retention and modifier concentration were
described by Snyder?s linear equation. A quantitative structure-retention
relationship was developed for a series of s-triazine compounds by the
multiple linear regression (MLR) analysis. The MLR procedure was used to
model the relationships between the molecular descriptors and retention of
s-triazine derivatives. The physicochemical molecular descriptors were
calculated from the optimized structures. The physico-chemical properties
were the lipophilicity (log P), connectivity indices (?), total energy (Et),
water solubility (log W), dissociation constant (pKa), molar refractivity
(MR), and Gibbs energy (GibbsE) of s-triazines. A high agreement between the
experimental and predicted retention parameters was obtained when the
dissociation constant and the hydrophilic-lipophilic balance were used as the
molecular descriptors. The empirical equations may be successfully used for
the prediction of the various chromatographic characteristics of substances,
with a similar chemical structure.
Type of Medium:
Online Resource
ISSN:
1450-7188
,
2406-095X
Language:
English
Publisher:
National Library of Serbia
Publication Date:
2013
detail.hit.zdb_id:
2865275-7
