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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/54365
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
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 Técnicas2025-10-29T11:46:38Zoai: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:34982025-10-29 11:46:38.491CONICET 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
_version_ 1847426455879811072
score 13.10058

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