A general treatment of solubility. 1. The QSPR correlation of solvation free energies of single solutes in series of solvents.
We present an extended QSPR modeling of solubilities of about 500 substances in series of up to 69 diverse solvents. The models are obtained with our new software package, CODESSA PRO, which is furnished with an advanced variable selection procedure and a large pool of theoretically derived molecular descriptors. The squared correlation coefficients and squared standard deviations (variances) range from 0.837 and 0.1 for 2-pyrrolidone to 0.998 and 0.02 for dipropyl ether, respectively. The predictive power of the models was verified by using the "leave-one-out" cross-validation procedure. The QSPR models presented are suitable for the rapid evaluation of solvation free energies of organic compounds.
Katritzky
Alan R
AR
Florida Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA. katitzky@chem.ufl.edu
Oliferenko
Alexander A
AA
Oliferenko
Polina V
PV
Petrukhin
Ruslan
R
Tatham
Douglas B
DB
Maran
Uko
U
Lomaka
Andre
A
Acree
William E
WE