Correlation of Octanol/Water Solubility Ratios and Partition Coefficients

Abstract

The octanol/water solubility ratio (So/Sw) was found to be highly correlated with the octanol/water partition coefficient (Kow) of 82 pharmaceutically and environmentally relevant compounds. The solubility ratio gives comparable estimates to that of the group contribution (log P(calcd)) method for estimating the partition coefficient of the compounds used in this study.

Selecting reliable physicochemical properties of perfluoroalkyl and polyfluoroalkyl substances (PFASs) based on molecular descriptors

“…S O /S W is regarded as the partition coefficient between pure octanol and pure water. However, S O /S W is not necessarily equal to K OW because S O is not equal to S OW , nor is S W equal to S WO (Harner and Mackay, 1995;K€ omp and McLachlan, 1997;Pinsuwan et al, 1995). In addition, Eqs.…”

Solubility prediction in octanol: A technical note

“…[6][7][8][9][10][11][12][13][14][15][16] The melting points ranged from below room temperature to 485°C and included environmentally prevalent compounds such as polycyclic aromatic Table 2 depicts the observed and predicted miscibility data of 32 common organic liquids with octanol. Predicted miscibility data were obtained by use of Equation 6.…”

“…Table 3 depicts the melting points and the experimental and predicted molar solubilities of 123 compounds reported in literature. [6][7][8][9][10][11][12][13][14][15][16] The predicted values were obtained by use of Equation 12. Linear regression analysis was performed with SPSS Version 10.0 (SPSS Inc, Chicago, IL).…”

Steroid Structural Requirements for Stabilizing or Disrupting Lipid Domains

“…The partition coefficient of a compound in octanol/water is considered useful for indirectly assessing its partition behavior in a lipid bilayer/water system (28). To determine whether there is a relationship between the hydrophobicity of steroids and their lipid domainpromoting or -disrupting activity, the octanol/water partition coefficient of steroids was compiled from the literature (29)(30)(31)(32)(33)(34)(35) and also calculated using the Log P software (36). The latter is based on an algorithm that splits the molecule into small structural units of known Log P and then predicts the value for the entire molecule.…”