title: Prediction of the aqueous solubility: comparison of the general solubility equation and the method using an amended solvation energy relationship.
abstract: An Amended Solvation Energy Relationship (ASER) was recently reported to successfully predict the aqueous solubilities of a set of 664 organic compounds. The average absolute error and root mean square error are 0.43 and 0.62 log units, respectively. When the General Solubility Equation (GSE) is applied to the same set of compounds, it gives an average absolute error of 0.45 log units and a root mean square error of 0.62 log units. These results are similar to those of the ASER method. The advantages and disadvantages of each method are discussed. It is shown that when the two methods agree with each other, they also agree with the experimentally determined values.
authors.affiliation: Department of Pharmaceutical Sciences, College of Pharmacy, The University of Arizona, 1703 E. Mabel Street, Tucson, Arizona 85721, USA. yang@pharmacy.arizona.edu
authors.forename: Gang
authors.initials: G
authors.lastname: Yang
authors.forename: Yingqing
authors.initials: Y
authors.lastname: Ran
authors.forename: Samuel H
authors.initials: SH
authors.lastname: Yalkowsky
mesh_terms: D005544:Forecasting / Q000379:methods; D006358:Hot Temperature; D000442:Octanols / Q000737:chemistry; D009930:Organic Chemicals / Q000737:chemistry; D012995:Solubility; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D000442:Octanols; D009930:Organic Chemicals; D012997:Solvents; D014867:Water