Estimation of aqueous solubility of organic compounds by using the general solubility equation.
The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol-water partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53 log units, respectively. Thus, with an observed MP and calculated Kow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.
Ran
Yingqing
Y
Department of Pharmaceutical Sciences, College of Pharmacy, The University of Arizona, Tucson 85721, USA. ran@pharmacy.arizona.edu
He
Yan
Y
Yang
Gang
G
Johnson
Jennifer L H
JL
Yalkowsky
Samuel H
SH
D005544:Forecasting; D008956:Models, Chemical; D009930:Organic Chemicals; D012016:Reference Values; D012995:Solubility; D014873:Water Pollutants
D009930:Organic Chemicals; D014873:Water Pollutants