Analysis of the retention of tetracyclines on reversed-phase columns: Chemometrics, design of experiments and quantitative structure-property relationship (QSPR) study for interpretation and optimization
| Autor: | Florence Benoit-Marquié, Jean Christophe Garrigues, Lafossas Claire |
|---|---|
| Přispěvatelé: | Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), IDeAS - Interfaces Dynamiques et Assemblages Stimulables (IDeAS), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT), SMODD - Systèmes Moléculaires Organisés et Développement Durable (SMODD), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD) |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Resolution (mass spectrometry)
Quantitative Structure-Activity Relationship 02 engineering and technology 01 natural sciences Analytical Chemistry Chemometrics chemistry.chemical_compound Molecular descriptor Phase (matter) [CHIM]Chemical Sciences Acetonitrile Chromatography High Pressure Liquid ComputingMilieux_MISCELLANEOUS Chromatography Molecular Structure Elution 010401 analytical chemistry Temperature Fractional factorial design Equipment Design Hydrogen-Ion Concentration 021001 nanoscience & nanotechnology 0104 chemical sciences Solvent chemistry Tetracyclines 0210 nano-technology |
| Zdroj: | Talanta Talanta, 2019, 198, pp.550-559. ⟨10.1016/j.talanta.2019.02.051⟩ Talanta, Elsevier, 2019, 198, pp.550-559. ⟨10.1016/j.talanta.2019.02.051⟩ |
| ISSN: | 0039-9140 |
| Popis: | In this study, design of experiments was applied for the analysis of 6 reversed phase U-HPLC columns used for the separation of four tetracyclines (TCs): tetracycline, doxycycline, chlortetracycline and oxytetracycline in different elution conditions. In a first part, a fractional factorial design (24-1) was used to study the influence of four chromatographic parameters: column temperature, pH, flow rate and composition of the mobile phase (i.e. nature of the solvent used as the organic modifier), on the quality of the separation, which was evaluated in terms of peak width and resolution between two pairs of TCs. This experimental design revealed that the nature of the solvent: acetonitrile (ACN) or methanol (MeOH), and the mobile phase flow rate were the two main factors actually having the most influence on the quality of the separation. Moreover, these two factors presented an antagonistic influence according to the response considered: peak width or peak resolution. In order to understand this behavior, a Doehlert design was performed in the second part. It consisted in modeling the evolution of responses as a function of the two main factors: nature of the composition of the mobile phase (mix of ACN and MeOH, from 100% ACN to 100% MeOH) and mobile phase flow rate (from 0.3 to 0.8 mL min−1). For all the reversed phase columns studied, an inversion of the elution order of TCs and an increase of the retention factors was observed according to the composition of the organic mixture at the end of the gradient. To understand the modification of the interactions implied in the various retention modes related to the selectivity of the organic solvents used, a quantitative structure-property relationship (QSPR) study was achieved. In this final study, the molecular descriptors of each TCs were connected to its retention factor. |
| Databáze: | OpenAIRE |
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