Tutorial on modelling chromatographic surrogation of biological processes
The accurate emulation of biological partition systems through physicochemical models is crucial in pharmacology, toxicology, and environmental science for understanding the ADMET profiles of substances. Direct experimentation on biological systems can be long, expensive, and ethically and practical...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-11-01
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| Series: | Journal of Chromatography Open |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772391724000768 |
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| author | Elisabet Fuguet Martí Rosés |
| author_facet | Elisabet Fuguet Martí Rosés |
| author_sort | Elisabet Fuguet |
| collection | DOAJ |
| description | The accurate emulation of biological partition systems through physicochemical models is crucial in pharmacology, toxicology, and environmental science for understanding the ADMET profiles of substances. Direct experimentation on biological systems can be long, expensive, and ethically and practically challenging, so developing reliable physicochemical models is essential. These models help predict compound behaviour in organisms, reduce animal testing, and streamline drug discovery and risk assessment. Chromatographic systems are of particular interest to mimic biological or environmental processes because of its versatility, as they provide a large number of different partition systems only by changing the nature of the mobile and stationary or pseudostationary phases. The effectiveness of any physicochemical system in emulating biological processes is usually evaluated through empirical correlation with biological data. However, the characterization of physicochemical and biological systems using a common model, such as Abraham's solvation model, allows to identify the best physicochemical systems to surrogate particular biological or environmental processes, only by comparison of the system constants of the models. This tutorial demonstrates how to compare, predict, and improve the efficiency of physicochemical systems to surrogate biological or environmental ones without the need for previous empirical correlations. Skin permeation is presented as example of chromatographic surrogation and case study. |
| format | Article |
| id | doaj-art-cf4792c3fbe147ef9bea0a298f8e5d4f |
| institution | Kabale University |
| issn | 2772-3917 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Chromatography Open |
| spelling | doaj-art-cf4792c3fbe147ef9bea0a298f8e5d4f2024-12-14T06:34:14ZengElsevierJournal of Chromatography Open2772-39172024-11-016100189Tutorial on modelling chromatographic surrogation of biological processesElisabet Fuguet0Martí Rosés1Departament d'Enginyeria Química i Química Analítica, i Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona (UB), Martí i Franquès 1-11, E-08028, Barcelona, Spain; Serra Húnter Fellow, Generalitat de Catalunya, SpainDepartament d'Enginyeria Química i Química Analítica, i Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona (UB), Martí i Franquès 1-11, E-08028, Barcelona, Spain; Corresponding author.The accurate emulation of biological partition systems through physicochemical models is crucial in pharmacology, toxicology, and environmental science for understanding the ADMET profiles of substances. Direct experimentation on biological systems can be long, expensive, and ethically and practically challenging, so developing reliable physicochemical models is essential. These models help predict compound behaviour in organisms, reduce animal testing, and streamline drug discovery and risk assessment. Chromatographic systems are of particular interest to mimic biological or environmental processes because of its versatility, as they provide a large number of different partition systems only by changing the nature of the mobile and stationary or pseudostationary phases. The effectiveness of any physicochemical system in emulating biological processes is usually evaluated through empirical correlation with biological data. However, the characterization of physicochemical and biological systems using a common model, such as Abraham's solvation model, allows to identify the best physicochemical systems to surrogate particular biological or environmental processes, only by comparison of the system constants of the models. This tutorial demonstrates how to compare, predict, and improve the efficiency of physicochemical systems to surrogate biological or environmental ones without the need for previous empirical correlations. Skin permeation is presented as example of chromatographic surrogation and case study.http://www.sciencedirect.com/science/article/pii/S2772391724000768Chromatographic surrogation, Linear free energy relationshipsAbraham's solvation modelEuclidean distancesPrincipal component analysisSkin permeation |
| spellingShingle | Elisabet Fuguet Martí Rosés Tutorial on modelling chromatographic surrogation of biological processes Journal of Chromatography Open Chromatographic surrogation, Linear free energy relationships Abraham's solvation model Euclidean distances Principal component analysis Skin permeation |
| title | Tutorial on modelling chromatographic surrogation of biological processes |
| title_full | Tutorial on modelling chromatographic surrogation of biological processes |
| title_fullStr | Tutorial on modelling chromatographic surrogation of biological processes |
| title_full_unstemmed | Tutorial on modelling chromatographic surrogation of biological processes |
| title_short | Tutorial on modelling chromatographic surrogation of biological processes |
| title_sort | tutorial on modelling chromatographic surrogation of biological processes |
| topic | Chromatographic surrogation, Linear free energy relationships Abraham's solvation model Euclidean distances Principal component analysis Skin permeation |
| url | http://www.sciencedirect.com/science/article/pii/S2772391724000768 |
| work_keys_str_mv | AT elisabetfuguet tutorialonmodellingchromatographicsurrogationofbiologicalprocesses AT martiroses tutorialonmodellingchromatographicsurrogationofbiologicalprocesses |