Calculation of drug-like molecules solubility using predictive activity coefficient models
- Autores
- Mota, Fátima L.; Queimada, António J.; Andreatta, Alfonsina Ester; Pinho, Simão P.; Macedo, Eugénia A.
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The A-UNIFAC, UNIFAC, and NRTL-SAC models are used to predict solubility in pure solvents of a set of drug-like molecules. To apply A-UNIFAC, a new set of residual interaction parameters between the . ACOH group and six other groups had to be estimated. The solute model parameters of NRTL-SAC were also estimated for this set of molecules. NRTL-SAC showed better performance at 298.15. K, with an average absolute deviation of 37.6%. Solubility dependence with temperature was also studied: all models presented average deviations around 40%. In general, there is an improvement given by the A-UNIFAC over the UNIFAC in aqueous systems, proving the importance of taking association into account.The reference solvent approach was also applied improving the results. Solubility in pure solvents can now be predicted with an average deviation around 35.2%. This approach reduces differences previously found between the three models, being a powerful methodology.
Fil: Mota, Fátima L.. Universidad de Porto. Laboratory of Separation and Engineering; Portugal
Fil: Queimada, António J.. Universidad de Porto. Laboratory of Separation and Engineering; Portugal
Fil: Andreatta, Alfonsina Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Pinho, Simão P.. Instituto Politécnico de Bragança; Portugal
Fil: Macedo, Eugénia A.. Universidad de Porto. Laboratory of Separation and Engineering; Portugal - Materia
-
A-Unifac
Complex Chemicals
Modelling
Nrtl-Sac
Solubility
Unifac - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/54365
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spelling |
Calculation of drug-like molecules solubility using predictive activity coefficient modelsMota, Fátima L.Queimada, António J.Andreatta, Alfonsina EsterPinho, Simão P.Macedo, Eugénia A.A-UnifacComplex ChemicalsModellingNrtl-SacSolubilityUnifachttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The A-UNIFAC, UNIFAC, and NRTL-SAC models are used to predict solubility in pure solvents of a set of drug-like molecules. To apply A-UNIFAC, a new set of residual interaction parameters between the . ACOH group and six other groups had to be estimated. The solute model parameters of NRTL-SAC were also estimated for this set of molecules. NRTL-SAC showed better performance at 298.15. K, with an average absolute deviation of 37.6%. Solubility dependence with temperature was also studied: all models presented average deviations around 40%. In general, there is an improvement given by the A-UNIFAC over the UNIFAC in aqueous systems, proving the importance of taking association into account.The reference solvent approach was also applied improving the results. Solubility in pure solvents can now be predicted with an average deviation around 35.2%. This approach reduces differences previously found between the three models, being a powerful methodology.Fil: Mota, Fátima L.. Universidad de Porto. Laboratory of Separation and Engineering; PortugalFil: Queimada, António J.. Universidad de Porto. Laboratory of Separation and Engineering; PortugalFil: Andreatta, Alfonsina Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Pinho, Simão P.. Instituto Politécnico de Bragança; PortugalFil: Macedo, Eugénia A.. Universidad de Porto. Laboratory of Separation and Engineering; PortugalElsevier Science2012-05-25info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/54365Mota, Fátima L.; Queimada, António J.; Andreatta, Alfonsina Ester; Pinho, Simão P.; Macedo, Eugénia A.; Calculation of drug-like molecules solubility using predictive activity coefficient models; Elsevier Science; Fluid Phase Equilibria; 322-323; 25-5-2012; 48-550378-3812CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381212000611info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2012.02.003info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:23Zoai:ri.conicet.gov.ar:11336/54365instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:47:24.225CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
title |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
spellingShingle |
Calculation of drug-like molecules solubility using predictive activity coefficient models Mota, Fátima L. A-Unifac Complex Chemicals Modelling Nrtl-Sac Solubility Unifac |
title_short |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
title_full |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
title_fullStr |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
title_full_unstemmed |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
title_sort |
Calculation of drug-like molecules solubility using predictive activity coefficient models |
dc.creator.none.fl_str_mv |
Mota, Fátima L. Queimada, António J. Andreatta, Alfonsina Ester Pinho, Simão P. Macedo, Eugénia A. |
author |
Mota, Fátima L. |
author_facet |
Mota, Fátima L. Queimada, António J. Andreatta, Alfonsina Ester Pinho, Simão P. Macedo, Eugénia A. |
author_role |
author |
author2 |
Queimada, António J. Andreatta, Alfonsina Ester Pinho, Simão P. Macedo, Eugénia A. |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
A-Unifac Complex Chemicals Modelling Nrtl-Sac Solubility Unifac |
topic |
A-Unifac Complex Chemicals Modelling Nrtl-Sac Solubility Unifac |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/2.4 https://purl.org/becyt/ford/2 |
dc.description.none.fl_txt_mv |
The A-UNIFAC, UNIFAC, and NRTL-SAC models are used to predict solubility in pure solvents of a set of drug-like molecules. To apply A-UNIFAC, a new set of residual interaction parameters between the . ACOH group and six other groups had to be estimated. The solute model parameters of NRTL-SAC were also estimated for this set of molecules. NRTL-SAC showed better performance at 298.15. K, with an average absolute deviation of 37.6%. Solubility dependence with temperature was also studied: all models presented average deviations around 40%. In general, there is an improvement given by the A-UNIFAC over the UNIFAC in aqueous systems, proving the importance of taking association into account.The reference solvent approach was also applied improving the results. Solubility in pure solvents can now be predicted with an average deviation around 35.2%. This approach reduces differences previously found between the three models, being a powerful methodology. Fil: Mota, Fátima L.. Universidad de Porto. Laboratory of Separation and Engineering; Portugal Fil: Queimada, António J.. Universidad de Porto. Laboratory of Separation and Engineering; Portugal Fil: Andreatta, Alfonsina Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina Fil: Pinho, Simão P.. Instituto Politécnico de Bragança; Portugal Fil: Macedo, Eugénia A.. Universidad de Porto. Laboratory of Separation and Engineering; Portugal |
description |
The A-UNIFAC, UNIFAC, and NRTL-SAC models are used to predict solubility in pure solvents of a set of drug-like molecules. To apply A-UNIFAC, a new set of residual interaction parameters between the . ACOH group and six other groups had to be estimated. The solute model parameters of NRTL-SAC were also estimated for this set of molecules. NRTL-SAC showed better performance at 298.15. K, with an average absolute deviation of 37.6%. Solubility dependence with temperature was also studied: all models presented average deviations around 40%. In general, there is an improvement given by the A-UNIFAC over the UNIFAC in aqueous systems, proving the importance of taking association into account.The reference solvent approach was also applied improving the results. Solubility in pure solvents can now be predicted with an average deviation around 35.2%. This approach reduces differences previously found between the three models, being a powerful methodology. |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-05-25 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/54365 Mota, Fátima L.; Queimada, António J.; Andreatta, Alfonsina Ester; Pinho, Simão P.; Macedo, Eugénia A.; Calculation of drug-like molecules solubility using predictive activity coefficient models; Elsevier Science; Fluid Phase Equilibria; 322-323; 25-5-2012; 48-55 0378-3812 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/54365 |
identifier_str_mv |
Mota, Fátima L.; Queimada, António J.; Andreatta, Alfonsina Ester; Pinho, Simão P.; Macedo, Eugénia A.; Calculation of drug-like molecules solubility using predictive activity coefficient models; Elsevier Science; Fluid Phase Equilibria; 322-323; 25-5-2012; 48-55 0378-3812 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381212000611 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.fluid.2012.02.003 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier Science |
publisher.none.fl_str_mv |
Elsevier Science |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844613477230968832 |
score |
13.070432 |