ESTIMATION OF SOLUBILITY OF ORGANIC-COMPOUNDS IN 1-OCTANOL

Five methods were evaluated for their ability to estimate the solubili ty of organic compounds in 1-octanol. OCTASOL is a modified group cont ribution method developed in this study. Another proposed method uses the product of octanol-water partition coefficient (K-ow) and water so lubility (S-w) as the approximate of octanol solubility. The average a bsolute error of the estimate obtained from using OCTASOL is 0.25 log units for the training set (N = 180), and 0.29 log units for a test se t (N = 10). When the KowSw method is used, the error is 0.29 log units (N = 124). Three other approaches (ideal solubility, regular solution theory, and UNIFAC) are also evaluated. Their average absolute errors are 0.85 (N = 209), 0.58 (N = 174), and 0.31 (N = 131) log units, res pectively.