Solubility databases

WSKOWWIN version 1.4 includes an experimental water solubility database of 6230 compounds. When experimental data are available for the SMILES being estimated, the data are retrieved and shown in the program s results window of the program. 

The study of the binary component solubility database revealed wide discrepancies between experimental data reported by different researchers, primarily due to... 

McKini.ey, 1. G., and D. Savage.. 1994. Comparison of solubility databases used for HLW performance assessment. Fourth inti. conf. on the chemistry and migration behavior of actinides and fission products in the geosphere, pp. 657-65. Miinchen R. Oldenbourg Veriag Publ. 

N. H. 1999. An approach to validation of solubility databases for performance assessment. Radio-chim. Acta, 87, 412-418. 

In addition to the numeric data (color, solubility, refraction index, spectra, etc.), these factual databases also include a bibliographic section with references or sources and a section with information for the identification of a compound (e.g., name, CAS Registry Number, molecular weight). 

CHEOPS is based on the method of atomic constants, which uses atom contributions and an anharmonic oscillator model. Unlike other similar programs, this allows the prediction of polymer network and copolymer properties. A list of 39 properties could be computed. These include permeability, solubility, thermodynamic, microscopic, physical and optical properties. It also predicts the temperature dependence of some of the properties. The program supports common organic functionality as well as halides. As, B, P, Pb, S, Si, and Sn. Files can be saved with individual structures or a database of structures. 

Large databases for the solubility parameter exist, most notably Barton s Handbook of Solubility Parameters and Other Cohesive Parameters [112], A small listing of values is given in Table 4. The units used are those of (J/cm ) / = (MPa) /, although the older literature uses units of (cal/cm ). The units are related by ... 

Description of samples tested, specific test methods used, exposure medium notes, solubility parameters, and other important details are provided. Emphasis is on providing all relevant information so the most informed conclusions and decisions can be made by the user. Over 60,000 individual entries (specific tests) are covered in the database. Classes of materials covered include thermosets, thermosetting elastomers, thermoplastics, and thermoplastic elastomers. Approximately 700 different trade name and grade combinations representing over 130 families of materials are included. Over 3300 exposure environments are represented. 

Therefore a continued interest exists in the role of in oral absorption, which often is related to its effect on lipophilicity and solubility. Medicinal chemists can modulate these properties through structural modifications [47]. Various methods to measure pK values have been developed [47-50] and considerable databases are now available. 

Refinement of a QSPR model requires experimental solubilities to train the model. Several models have used the dataset of Huuskonen [44] who sourced experimental data from the AQUASOL [45] and PHYSPROP [46] databases. The original set had a small number of duplicates, which have been removed in most subsequent studies using this dataset, leaving 1290 compounds. When combined, the log Sw... 

The Arizona Database of Aqueous Solubility, College of Pharmacy, University of Arizona, Tuscon, AZ,... 

Two sensibly priced commercial databases for solubility exist [366,507], An article in the journal Analytical Profiles of Drug Substances carries solubility data [496]. Abraham and Le [508] published a list of intrinsic aqueous solubilities of 665 compounds, with many ionizable molecules. It is difficult to tell from published lists what the quality of the data for ionizable molecules is. Sometimes, it is not clear what the listed number stands for. For example, Sw, water solubility, can mean several different things either intrinsic value, or value determined at a particular pH (using buffers), or value measured by saturating distilled water with excess compound. In the most critical applications using ionizable molecules, it may be necessary to scour the original publications in order to be confident of the quality of reported values. 

Yalkowsky, S. H. Dannenfelser, R.-M. (eds.), AQUASOL dATAbASE of Aqueous Solubility, 5th ed., College of Pharmacy, Univ. Arizona, Tucson, 1998. 

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