Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors
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...
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| Format: | Article |
| Language: | English |
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Faculty of Technology, Novi Sad
2013-01-01
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| Series: | Acta Periodica Technologica |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-7188/2013/1450-71881344229J.pdf |
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| author | Jevrić Lidija R. Podunavac-Kuzmanović Sanja O. Kovačević Strahinja Z. Kalajdžija Nataša D. Jovanović Bratislav Ž. |
| author_facet | Jevrić Lidija R. Podunavac-Kuzmanović Sanja O. Kovačević Strahinja Z. Kalajdžija Nataša D. Jovanović Bratislav Ž. |
| author_sort | Jevrić Lidija R. |
| collection | DOAJ |
| description | 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 (χ), 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. [Projekat Ministarstva nauke Republike
Srbije, br. 31055, br. 172012, br. 172013 i br. 172014] |
| first_indexed | 2024-04-14T01:38:04Z |
| format | Article |
| id | doaj.art-e5ef75c7eba141d8902bd7e9f5c1d49c |
| institution | Directory Open Access Journal |
| issn | 1450-7188 |
| language | English |
| last_indexed | 2024-04-14T01:38:04Z |
| publishDate | 2013-01-01 |
| publisher | Faculty of Technology, Novi Sad |
| record_format | Article |
| series | Acta Periodica Technologica |
| spelling | doaj.art-e5ef75c7eba141d8902bd7e9f5c1d49c2022-12-22T02:19:52ZengFaculty of Technology, Novi SadActa Periodica Technologica1450-71882013-01-0120134422923710.2298/APT1344229J1450-71881344229JEstimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptorsJevrić Lidija R.0Podunavac-Kuzmanović Sanja O.1Kovačević Strahinja Z.2Kalajdžija Nataša D.3Jovanović Bratislav Ž.4Tehnološki fakultet, Novi SadTehnološki fakultet, Novi SadTehnološki fakultet, Novi SadTehnološki fakultet, Novi SadTehnološko-Metalurški fakultet, Hemijski institut, BeogradThe 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 (χ), 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. [Projekat Ministarstva nauke Republike Srbije, br. 31055, br. 172012, br. 172013 i br. 172014]http://www.doiserbia.nb.rs/img/doi/1450-7188/2013/1450-71881344229J.pdfphysico-chemical propertiesretention factorscorrelation relationships |
| spellingShingle | Jevrić Lidija R. Podunavac-Kuzmanović Sanja O. Kovačević Strahinja Z. Kalajdžija Nataša D. Jovanović Bratislav Ž. Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors Acta Periodica Technologica physico-chemical properties retention factors correlation relationships |
| title | Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors |
| title_full | Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors |
| title_fullStr | Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors |
| title_full_unstemmed | Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors |
| title_short | Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors |
| title_sort | estimation of the retention behaviour of s triazine derivatives applying multiple regression analysis of selected molecular descriptors |
| topic | physico-chemical properties retention factors correlation relationships |
| url | http://www.doiserbia.nb.rs/img/doi/1450-7188/2013/1450-71881344229J.pdf |
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