Aqueous biphasic systems. Partitioning of organic molecules: a QSPR treatment.
J Chem Inf Comput Sci
; 44(1): 136-42, 2004.
Article
em En
| MEDLINE
| ID: mdl-14741019
ABSTRACT
The partitioning of 29 small organic probes in a PEG-2000/(NH4)2SO4 biphasic system was investigated using a quantitative structure-property relationship (QSPR) approach. A three-descriptor equation with the squared correlation coefficient (R2) of 0.97 for the partition coefficient (log D) was obtained. All descriptors were derived solely from the chemical structure of the compounds. Using the same descriptors, a three-parameter model was also obtained for log P (octanol/water, R2=0.89); predicted log P values were used as an external descriptor for modeling log D.
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01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Chem Inf Comput Sci
Ano de publicação:
2004
Tipo de documento:
Article
País de afiliação:
Estados Unidos