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Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography

Authorized Users Only
2015
Authors
Filipić, Slavica
Elek, Milica
Nikolić, Katarina
Agbaba, Danica
Article (Published version)
Metadata
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Abstract
The quantitative structure-retention relationship (QSRR) study has been performed in order to investigate the retention behavior of 16 guanidine and imidazoline derivatives in the reversed-phase thin-layer chromatography (RP-TLC) system consisting of RP-8 stationary phase and the mixture of methanol, water, and ammonia as the mobile phase. Statistical results obtained in the one-parameter model with KOWWINlog P indicated that the lipophilicity of the investigated compounds could be determined based on the respective retentions. Three different modeling methodologies such as stepwise multiple linear regression (MLR), partial least squares regression (PLS), and artificial neural networks (ANN) were used in the QSRR approach and for the selection of the most important variables that describe the behavior of the investigated compounds the best. The performance of the developed stepwise MLR-QSRR, PLS-QSRR, and ANN-QSRR models was tested by cross-validation and the external test set predicti...on. The validated models were compared, and the optimal QSRR model (stepwise MLR-QSRR) was selected. Besides lipophilicity (KOWWINlog P), the number of secondary (aliphatic) amines (nRNHR) among the tested compounds has the strongest influence on the retention in the examined RP-TLC system. The predictive performance of the selected QSRR model suggests its applicability for a reliable prediction of the retention behavior for the congeners.

Keywords:
Imidazoline receptors ligands / Lipophilicity / Reversed-phase thin-layer chromatography / Quantitative structure-retention relationship
Source:
Journal of Planar Chromatography - Modern TLC, 2015, 28, 2, 119-125
Publisher:
  • Akademiai Kiado Zrt, Budapest
Funding / projects:
  • Synthesis, Quantitative Structure and Activity Relationship, Physico-Chemical Characterisation and Analysis of Pharmacologically Active Substances (RS-172033)

DOI: 10.1556/JPC.28.2015.2.6

ISSN: 0933-4173

WoS: 000351924200006

Scopus: 2-s2.0-84925354630
[ Google Scholar ]
5
6
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/2419
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - JOUR
AU  - Filipić, Slavica
AU  - Elek, Milica
AU  - Nikolić, Katarina
AU  - Agbaba, Danica
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2419
AB  - The quantitative structure-retention relationship (QSRR) study has been performed in order to investigate the retention behavior of 16 guanidine and imidazoline derivatives in the reversed-phase thin-layer chromatography (RP-TLC) system consisting of RP-8 stationary phase and the mixture of methanol, water, and ammonia as the mobile phase. Statistical results obtained in the one-parameter model with KOWWINlog P indicated that the lipophilicity of the investigated compounds could be determined based on the respective retentions. Three different modeling methodologies such as stepwise multiple linear regression (MLR), partial least squares regression (PLS), and artificial neural networks (ANN) were used in the QSRR approach and for the selection of the most important variables that describe the behavior of the investigated compounds the best. The performance of the developed stepwise MLR-QSRR, PLS-QSRR, and ANN-QSRR models was tested by cross-validation and the external test set prediction. The validated models were compared, and the optimal QSRR model (stepwise MLR-QSRR) was selected. Besides lipophilicity (KOWWINlog P), the number of secondary (aliphatic) amines (nRNHR) among the tested compounds has the strongest influence on the retention in the examined RP-TLC system. The predictive performance of the selected QSRR model suggests its applicability for a reliable prediction of the retention behavior for the congeners.
PB  - Akademiai Kiado Zrt, Budapest
T2  - Journal of Planar Chromatography - Modern TLC
T1  - Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography
VL  - 28
IS  - 2
SP  - 119
EP  - 125
DO  - 10.1556/JPC.28.2015.2.6
ER  - 
@article{
author = "Filipić, Slavica and Elek, Milica and Nikolić, Katarina and Agbaba, Danica",
year = "2015",
abstract = "The quantitative structure-retention relationship (QSRR) study has been performed in order to investigate the retention behavior of 16 guanidine and imidazoline derivatives in the reversed-phase thin-layer chromatography (RP-TLC) system consisting of RP-8 stationary phase and the mixture of methanol, water, and ammonia as the mobile phase. Statistical results obtained in the one-parameter model with KOWWINlog P indicated that the lipophilicity of the investigated compounds could be determined based on the respective retentions. Three different modeling methodologies such as stepwise multiple linear regression (MLR), partial least squares regression (PLS), and artificial neural networks (ANN) were used in the QSRR approach and for the selection of the most important variables that describe the behavior of the investigated compounds the best. The performance of the developed stepwise MLR-QSRR, PLS-QSRR, and ANN-QSRR models was tested by cross-validation and the external test set prediction. The validated models were compared, and the optimal QSRR model (stepwise MLR-QSRR) was selected. Besides lipophilicity (KOWWINlog P), the number of secondary (aliphatic) amines (nRNHR) among the tested compounds has the strongest influence on the retention in the examined RP-TLC system. The predictive performance of the selected QSRR model suggests its applicability for a reliable prediction of the retention behavior for the congeners.",
publisher = "Akademiai Kiado Zrt, Budapest",
journal = "Journal of Planar Chromatography - Modern TLC",
title = "Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography",
volume = "28",
number = "2",
pages = "119-125",
doi = "10.1556/JPC.28.2015.2.6"
}
Filipić, S., Elek, M., Nikolić, K.,& Agbaba, D.. (2015). Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography. in Journal of Planar Chromatography - Modern TLC
Akademiai Kiado Zrt, Budapest., 28(2), 119-125.
https://doi.org/10.1556/JPC.28.2015.2.6
Filipić S, Elek M, Nikolić K, Agbaba D. Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography. in Journal of Planar Chromatography - Modern TLC. 2015;28(2):119-125.
doi:10.1556/JPC.28.2015.2.6 .
Filipić, Slavica, Elek, Milica, Nikolić, Katarina, Agbaba, Danica, "Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography" in Journal of Planar Chromatography - Modern TLC, 28, no. 2 (2015):119-125,
https://doi.org/10.1556/JPC.28.2015.2.6 . .

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