Aqueous biphasic systems. Partitioning of organic molecules: a QSPR treatment.
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.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. katritzky@chem.ufl.edu
Tämm
Kaido
K
Kuanar
Minati
M
Fara
Dan C
DC
Oliferenko
Alexander
A
Oliferenko
Polina
P
Huddleston
Jonathan G
JG
Rogers
Robin D
RD