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Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria

An important factor affecting the model accuracy is the unit expression type for solute and solvent concentrations. One can report the solute and solvent concentration in various units and compare them with various error scales. In order to investigate the unit and error scale expression effects on...

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Autores principales: Rahimpour, Elaheh, Alvani-Alamdari, Sima, Acree, William E., Jouyban, Abolghasem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8950192/
https://www.ncbi.nlm.nih.gov/pubmed/35335360
http://dx.doi.org/10.3390/molecules27061998
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author Rahimpour, Elaheh
Alvani-Alamdari, Sima
Acree, William E.
Jouyban, Abolghasem
author_facet Rahimpour, Elaheh
Alvani-Alamdari, Sima
Acree, William E.
Jouyban, Abolghasem
author_sort Rahimpour, Elaheh
collection PubMed
description An important factor affecting the model accuracy is the unit expression type for solute and solvent concentrations. One can report the solute and solvent concentration in various units and compare them with various error scales. In order to investigate the unit and error scale expression effects on the accuracy of the Jouyban–Acree model, in the current study, seventy-nine solubility data sets were collected randomly from the published articles and solute and solvent concentrations in the investigated systems were expressed in various units. Mass fraction, mole fraction, and volume fraction were the employed concentration units for the solvent compositions, and mole fraction, molar, and gram/liter were the investigated concentration units for the solutes. The solubility data, with various solute/solvent concentration units, were correlated using the Jouyban–Acree model, and the accuracy of each model for correlating the data was investigated by calculating different error scales and discussed.
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spelling pubmed-89501922022-03-26 Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria Rahimpour, Elaheh Alvani-Alamdari, Sima Acree, William E. Jouyban, Abolghasem Molecules Article An important factor affecting the model accuracy is the unit expression type for solute and solvent concentrations. One can report the solute and solvent concentration in various units and compare them with various error scales. In order to investigate the unit and error scale expression effects on the accuracy of the Jouyban–Acree model, in the current study, seventy-nine solubility data sets were collected randomly from the published articles and solute and solvent concentrations in the investigated systems were expressed in various units. Mass fraction, mole fraction, and volume fraction were the employed concentration units for the solvent compositions, and mole fraction, molar, and gram/liter were the investigated concentration units for the solutes. The solubility data, with various solute/solvent concentration units, were correlated using the Jouyban–Acree model, and the accuracy of each model for correlating the data was investigated by calculating different error scales and discussed. MDPI 2022-03-20 /pmc/articles/PMC8950192/ /pubmed/35335360 http://dx.doi.org/10.3390/molecules27061998 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Rahimpour, Elaheh
Alvani-Alamdari, Sima
Acree, William E.
Jouyban, Abolghasem
Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria
title Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria
title_full Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria
title_fullStr Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria
title_full_unstemmed Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria
title_short Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria
title_sort drug solubility correlation using the jouyban–acree model: effects of concentration units and error criteria
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8950192/
https://www.ncbi.nlm.nih.gov/pubmed/35335360
http://dx.doi.org/10.3390/molecules27061998
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