Boletín de la Sociedad Chilena de Química
versión impresa ISSN 0366-1644
ABUIN, Elsa y LISSI, Eduardo. GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS. Bol. Soc. Chil. Quím. [online]. 2000, vol.45, n.2, pp. 289-295. ISSN 0366-1644. http://dx.doi.org/10.4067/S0366-16442000000200016.
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
Palabras llave : Drugs; partitioning; brain; blood; sodium dodecylsulfate; group contribution.