Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model

The partition coefficients, P<sub>IL/w</sub>, for different probe molecules as well as for compounds of biological interest between the room-temperature ionic liquids (RTILs) 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF₆], 1-hexyl-3-methylimidazolium hexafluorophosphate, [H...

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Detalles Bibliográficos
Autores principales:	Padró, Juan Manuel, Ponzinibbio, Agustín, Agudelo Mesa, Leidy Bibiana, Reta, Mario Roberto
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2011
Materias:	Ciencias Exactas Química Ionic liquids Partition coefficients Liquid–liquid extraction Solvation-parameter model RTIL synthesis
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/139957
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-139957
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Química Ionic liquids Partition coefficients Liquid–liquid extraction Solvation-parameter model RTIL synthesis
spellingShingle	Ciencias Exactas Química Ionic liquids Partition coefficients Liquid–liquid extraction Solvation-parameter model RTIL synthesis Padró, Juan Manuel Ponzinibbio, Agustín Agudelo Mesa, Leidy Bibiana Reta, Mario Roberto Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
topic_facet	Ciencias Exactas Química Ionic liquids Partition coefficients Liquid–liquid extraction Solvation-parameter model RTIL synthesis
description	The partition coefficients, P<sub>IL/w</sub>, for different probe molecules as well as for compounds of biological interest between the room-temperature ionic liquids (RTILs) 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF₆], 1-hexyl-3-methylimidazolium hexafluorophosphate, [HMIM][PF₆], 1-octyl-3-methylimidazolium tetrafluoroborate, [OMIM][BF₄] and water were accurately measured. [BMIM][PF₆] and [OMIM][BF₄] were synthesized by adapting a procedure from the literature to a simpler, single-vessel and faster methodology, with a much lesser consumption of organic solvent. We employed the solvation-parameter model to elucidate the general chemical interactions involved in RTIL/water partitioning. With this purpose, we have selected different solute descriptor parameters that measure polarity, polarizability, hydrogen-bond-donor and hydrogen-bond-acceptor interactions, and cavity formation for a set of specifically selected probe molecules (the training set). The obtained multiparametric equations were used to predict the partition coefficients for compounds not present in the training set (the test set), most being of biological interest. Partial solubility of the ionic liquid in water (and water into the ionic liquid) was taken into account to explain the obtained results. This fact has not been deeply considered up to date. Solute descriptors were obtained from the literature, when available, or else calculated through commercial software. An excellent agreement between calculated and experimental log P<sub>IL/w</sub> values was obtained, which demonstrated that the resulting multiparametric equations are robust and allow predicting partitioning for any organic molecule in the biphasic systems studied.
format	Articulo Articulo
author	Padró, Juan Manuel Ponzinibbio, Agustín Agudelo Mesa, Leidy Bibiana Reta, Mario Roberto
author_facet	Padró, Juan Manuel Ponzinibbio, Agustín Agudelo Mesa, Leidy Bibiana Reta, Mario Roberto
author_sort	Padró, Juan Manuel
title	Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
title_short	Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
title_full	Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
title_fullStr	Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
title_full_unstemmed	Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
title_sort	predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model
publishDate	2011
url	http://sedici.unlp.edu.ar/handle/10915/139957
work_keys_str_mv	AT padrojuanmanuel predictingthepartitioningofbiologicalcompoundsbetweenroomtemperatureionicliquidsandwaterbymeansofthesolvationparametermodel AT ponzinibbioagustin predictingthepartitioningofbiologicalcompoundsbetweenroomtemperatureionicliquidsandwaterbymeansofthesolvationparametermodel AT agudelomesaleidybibiana predictingthepartitioningofbiologicalcompoundsbetweenroomtemperatureionicliquidsandwaterbymeansofthesolvationparametermodel AT retamarioroberto predictingthepartitioningofbiologicalcompoundsbetweenroomtemperatureionicliquidsandwaterbymeansofthesolvationparametermodel
bdutipo_str	Repositorios
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Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model

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