GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS

Experimental values of the partition constants between brain and blood, log K(Br/Bl), of a series of compounds including simple organic molecules and some drugs were correlated with experimental values of the partitioning between sodium dodecylsulfate (SDS) micelles and water, log K(SDS/w). From a t...

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Autores principales:	Abuin,Elsa, Lissi,Eduardo
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2000
Materias:	Drugs partitioning brain blood sodium dodecylsulfate group contribution
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000200016
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spelling	oai:scielo:S0366-164420000002000162000-08-25GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDSAbuin,ElsaLissi,Eduardo Drugs partitioning brain blood sodium dodecylsulfate group contribution Experimental values of the partition constants between brain and blood, log K(Br/Bl), of a series of compounds including simple organic molecules and some drugs were correlated with experimental values of the partitioning between sodium dodecylsulfate (SDS) micelles and water, log K(SDS/w). From a training data set of 21 compounds a good linear correlation was found and a function was derived to relate log K(Br/Bl) with log K(SDS/w). This correlation together with a simple group (fragment) contribution method that is proposed to calculate log K(SDS/w) provided the basis for a succesfull calculation of log K(Br/Bl) values for several compounds outside the training datasetinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaBoletín de la Sociedad Chilena de Química v.45 n.2 20002000-06-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000200016en10.4067/S0366-16442000000200016
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Drugs partitioning brain blood sodium dodecylsulfate group contribution
spellingShingle	Drugs partitioning brain blood sodium dodecylsulfate group contribution Abuin,Elsa Lissi,Eduardo GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
description	Experimental values of the partition constants between brain and blood, log K(Br/Bl), of a series of compounds including simple organic molecules and some drugs were correlated with experimental values of the partitioning between sodium dodecylsulfate (SDS) micelles and water, log K(SDS/w). From a training data set of 21 compounds a good linear correlation was found and a function was derived to relate log K(Br/Bl) with log K(SDS/w). This correlation together with a simple group (fragment) contribution method that is proposed to calculate log K(SDS/w) provided the basis for a succesfull calculation of log K(Br/Bl) values for several compounds outside the training dataset
author	Abuin,Elsa Lissi,Eduardo
author_facet	Abuin,Elsa Lissi,Eduardo
author_sort	Abuin,Elsa
title	GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
title_short	GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
title_full	GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
title_fullStr	GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
title_full_unstemmed	GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
title_sort	group (fragment) contribution method for predicting the brain / blood partitioning of organic compounds
publisher	Sociedad Chilena de Química
publishDate	2000
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000200016
work_keys_str_mv	AT abuinelsa groupfragmentcontributionmethodforpredictingthebrainbloodpartitioningoforganiccompounds AT lissieduardo groupfragmentcontributionmethodforpredictingthebrainbloodpartitioningoforganiccompounds
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GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS

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