Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation

La solubilidad en equilibrio de la sulfadiazina (SD, 3) en mezclas de {acetonitrilo (MeCN, 1) + metanol (MeOH, 2)} a nueve temperaturas de 278,15 K a 318,15 K se ha determinado y correlacionado por medio de una correlación termodinámica bien conocida modelos. Se aplicaron cinco modelos, incluidos va...

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Autores:
Delgado, Daniel Ricardo
Bahamón-Hernandez, Otto
Enrique Cerquera, Nestor
Ortiz, Claudia Patricia
Martínez, Fleming
Rahimpour, Elaheh
Jouyban, Abolghasem
Acree Jr, William Eugene
Tipo de recurso:
Article of journal
Fecha de publicación:
2021
Institución:
Universidad Cooperativa de Colombia
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Repositorio UCC
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oai:repository.ucc.edu.co:20.500.12494/32872
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https://doi.org/10.1016/j.molliq.2020.114979
https://hdl.handle.net/20.500.12494/32872
Palabra clave:
Sulfadiazina
{acetonitrilo (1) + metanol (2)} mezclas
Cosolvencia
Termodinámica de disolución
Modelo Jouyban-Acree
Solvatación preferencial
IKBI
Sulfadiazine
{acetonitrile (1) + methanol (2)} mixtures
Cosolvency
Dissolution thermodynamics
Jouyban-Acree model
Preferential solvation
IKBI
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embargoedAccess
License
Atribución – Sin Derivar
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network_name_str Repositorio UCC
repository_id_str
dc.title.spa.fl_str_mv Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
title Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
spellingShingle Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
Sulfadiazina
{acetonitrilo (1) + metanol (2)} mezclas
Cosolvencia
Termodinámica de disolución
Modelo Jouyban-Acree
Solvatación preferencial
IKBI
Sulfadiazine
{acetonitrile (1) + methanol (2)} mixtures
Cosolvency
Dissolution thermodynamics
Jouyban-Acree model
Preferential solvation
IKBI
title_short Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
title_full Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
title_fullStr Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
title_full_unstemmed Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
title_sort Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation
dc.creator.fl_str_mv Delgado, Daniel Ricardo
Bahamón-Hernandez, Otto
Enrique Cerquera, Nestor
Ortiz, Claudia Patricia
Martínez, Fleming
Rahimpour, Elaheh
Jouyban, Abolghasem
Acree Jr, William Eugene
dc.contributor.author.none.fl_str_mv Delgado, Daniel Ricardo
Bahamón-Hernandez, Otto
Enrique Cerquera, Nestor
Ortiz, Claudia Patricia
Martínez, Fleming
Rahimpour, Elaheh
Jouyban, Abolghasem
Acree Jr, William Eugene
dc.subject.spa.fl_str_mv Sulfadiazina
{acetonitrilo (1) + metanol (2)} mezclas
Cosolvencia
Termodinámica de disolución
Modelo Jouyban-Acree
Solvatación preferencial
IKBI
topic Sulfadiazina
{acetonitrilo (1) + metanol (2)} mezclas
Cosolvencia
Termodinámica de disolución
Modelo Jouyban-Acree
Solvatación preferencial
IKBI
Sulfadiazine
{acetonitrile (1) + methanol (2)} mixtures
Cosolvency
Dissolution thermodynamics
Jouyban-Acree model
Preferential solvation
IKBI
dc.subject.other.spa.fl_str_mv Sulfadiazine
{acetonitrile (1) + methanol (2)} mixtures
Cosolvency
Dissolution thermodynamics
Jouyban-Acree model
Preferential solvation
IKBI
description La solubilidad en equilibrio de la sulfadiazina (SD, 3) en mezclas de {acetonitrilo (MeCN, 1) + metanol (MeOH, 2)} a nueve temperaturas de 278,15 K a 318,15 K se ha determinado y correlacionado por medio de una correlación termodinámica bien conocida modelos. Se aplicaron cinco modelos, incluidos van't Hoff, la superficie de respuesta de mezcla (MRS), Jouyban-Acree, Jouyban-Acree-van't Hoff y los modelos de Wilson modificados al modelado matemático de datos de solubilidad. La precisión de cada modelo se investiga mediante las desviaciones relativas medias ( % MRD ) de la solubilidad retrocalculada. Todos los modelos usados muestran una MRD bajaValores de% (<8,0%) para los datos calculados que indican una buena correlación de los datos de solubilidad de sulfadiazina con los modelos matemáticos dados. Utilizando las ecuaciones de van't Hoff y Gibbs, se calcularon las respectivas cantidades termodinámicas aparentes de los procesos de disolución y mezcla, a saber, energía, entalpía y entropía de Gibbs. Se observó una relación de entalpía-entropía no lineal para SD en el gráfico de entalpía vs.Energía de Gibbs que exhibe pendiente negativa en la región de composición 0.00 < w 1 <0.05 indica un mecanismo de conducción de entropía para este proceso de transferencia, y pendientes variantes pero principalmente positivas el intervalo de composición 0,05 < w 1 <0,30, lo que indica el mecanismo impulsor de la entalpía para estos procesos de transferencia. Desde w1 = 0,30 para MeCN puro se observa una pendiente cercana a cero. Además, se analizó la solvatación preferencial de SD por MeCN o MeOH usando las integrales inversas de Kirkwood-Buff. Por tanto, SD se solvata preferentemente mediante moléculas de MeOH en mezclas ricas en MeOH.
publishDate 2021
dc.date.accessioned.none.fl_str_mv 2021-01-27T15:48:29Z
dc.date.available.none.fl_str_mv 2021-01-27T15:48:29Z
2022-12-31
dc.date.issued.none.fl_str_mv 2121-01-15
dc.type.none.fl_str_mv Artículo
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dc.identifier.issn.spa.fl_str_mv 01677322
dc.identifier.uri.spa.fl_str_mv https://doi.org/10.1016/j.molliq.2020.114979
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12494/32872
dc.identifier.bibliographicCitation.spa.fl_str_mv Delgado et al. Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation, Journal of Molecular Liquids Volume 322, 15 January 2021, 114979
identifier_str_mv 01677322
Delgado et al. Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation, Journal of Molecular Liquids Volume 322, 15 January 2021, 114979
url https://doi.org/10.1016/j.molliq.2020.114979
https://hdl.handle.net/20.500.12494/32872
dc.relation.isversionof.spa.fl_str_mv https://bbibliograficas.ucc.edu.co:2152/science/article/pii/S0167732220372214
dc.relation.ispartofjournal.spa.fl_str_mv Journal of Molecular Liquids
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spelling Delgado, Daniel RicardoBahamón-Hernandez, OttoEnrique Cerquera, NestorOrtiz, Claudia PatriciaMartínez, FlemingRahimpour, ElahehJouyban, AbolghasemAcree Jr, William Eugene3222021-01-27T15:48:29Z2022-12-312021-01-27T15:48:29Z2121-01-1501677322https://doi.org/10.1016/j.molliq.2020.114979https://hdl.handle.net/20.500.12494/32872Delgado et al. Solubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvation, Journal of Molecular Liquids Volume 322, 15 January 2021, 114979La solubilidad en equilibrio de la sulfadiazina (SD, 3) en mezclas de {acetonitrilo (MeCN, 1) + metanol (MeOH, 2)} a nueve temperaturas de 278,15 K a 318,15 K se ha determinado y correlacionado por medio de una correlación termodinámica bien conocida modelos. Se aplicaron cinco modelos, incluidos van't Hoff, la superficie de respuesta de mezcla (MRS), Jouyban-Acree, Jouyban-Acree-van't Hoff y los modelos de Wilson modificados al modelado matemático de datos de solubilidad. La precisión de cada modelo se investiga mediante las desviaciones relativas medias ( % MRD ) de la solubilidad retrocalculada. Todos los modelos usados muestran una MRD bajaValores de% (<8,0%) para los datos calculados que indican una buena correlación de los datos de solubilidad de sulfadiazina con los modelos matemáticos dados. Utilizando las ecuaciones de van't Hoff y Gibbs, se calcularon las respectivas cantidades termodinámicas aparentes de los procesos de disolución y mezcla, a saber, energía, entalpía y entropía de Gibbs. Se observó una relación de entalpía-entropía no lineal para SD en el gráfico de entalpía vs.Energía de Gibbs que exhibe pendiente negativa en la región de composición 0.00 < w 1 <0.05 indica un mecanismo de conducción de entropía para este proceso de transferencia, y pendientes variantes pero principalmente positivas el intervalo de composición 0,05 < w 1 <0,30, lo que indica el mecanismo impulsor de la entalpía para estos procesos de transferencia. Desde w1 = 0,30 para MeCN puro se observa una pendiente cercana a cero. Además, se analizó la solvatación preferencial de SD por MeCN o MeOH usando las integrales inversas de Kirkwood-Buff. Por tanto, SD se solvata preferentemente mediante moléculas de MeOH en mezclas ricas en MeOH.The equilibrium solubility of sulfadiazine (SD, 3) in {acetonitrile (MeCN, 1) + methanol (MeOH, 2)} mixtures at nine temperatures from 278.15 K to 318.15 K has been determined and correlated by means of some well-known thermodynamic correlation models. Five models including van't Hoff, the mixture response surface (MRS), Jouyban-Acree, Jouyban-Acree-van't Hoff and the modified Wilson models were applied to mathematical solubility data modelling. The accuracy of each model is investigated by the mean relative deviations (MRD%) of the back-calculated solubility. All used models show a low MRD% values (< 8.0%) for the calculated data indicating a good correlation of sulfadiazine solubility data with the given mathematical models. By using the van't Hoff and Gibbs equations the respective apparent thermodynamic quantities of the dissolution and mixing processes, namely Gibbs energy, enthalpy, and entropy, were calculated. Non-linear enthalpy–entropy relationship was observed for SD in the plot of enthalpy vs. Gibbs energy exhibiting negative slope in the composition region 0.00 < w1 < 0.05 indicating entropy-driving mechanism for this transfer process, and variant but mainly positive slopes in the composition interval 0.05 < w1 < 0.30, indicating enthalpy-driving mechanism for these transfer processes. From w1 = 0.30 to neat MeCN a slope near zero is observed. Furthermore, the preferential solvation of SD by MeCN or MeOH was analysed by using the inverse Kirkwood-Buff integrals. Thus, SD is preferentially solvated by MeOH molecules in MeOH-rich mixtures.Highlights. -- Abstract. -- Keywords. -- 1. Introduction. -- 2. Experimental section. -- 3. Results and discussion. -- 4. Conclusions. -- Declaration of Competing Interest. -- Acknowledgments. -- Appendix A. Supplementary data. -- References.http://scienti.colciencias.gov.co:8081/cvlac/visualizador/generarCurriculoCv.do?cod_rh=0001402116https://orcid.org/0000-0002-4835-9739https://scienti.minciencias.gov.co/gruplac/jsp/visualiza/visualizagr.jsp?nro=00000000004151danielr.delgado@campusucc.edu.cohttps://scholar.google.es/citations?user=OW0mejcAAAAJ&hl=es10Elsevier B.V.Universidad Cooperativa de Colombia, Facultad de Ingenierías, Ingeniería Industrial, NeivaIngeniería IndustrialNeivahttps://bbibliograficas.ucc.edu.co:2152/science/article/pii/S0167732220372214Journal of Molecular LiquidsY. Marcus On the preferential solvation of drugs and PAHs in binary solvent mixtures J. Mol. Liq., 140 (2008), pp. 61-67Y. Marcus Preferential solvation of drugs in binary solvent mixtures Pharm. Anal. Acta, 8 (2017), p. 1000537A. Jouyban Handbook of Solubility Data for Pharmaceuticals CRC Press, Boca Raton, FL (2010)A. 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A, 118 (2014), pp. 4363-4371Sulfadiazina{acetonitrilo (1) + metanol (2)} mezclasCosolvenciaTermodinámica de disoluciónModelo Jouyban-AcreeSolvatación preferencialIKBISulfadiazine{acetonitrile (1) + methanol (2)} mixturesCosolvencyDissolution thermodynamicsJouyban-Acree modelPreferential solvationIKBISolubility of sulfadiazine in (acetonitrile + methanol) mixtures: Determination, correlation, dissolution thermodynamics and preferential solvationArtículohttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionAtribución – Sin Derivarinfo:eu-repo/semantics/embargoedAccesshttp://purl.org/coar/access_right/c_f1cfPublicationLICENSElicense.txtlicense.txttext/plain; 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