Solubility and Partitioning of Chemicals in Water-Solvent-Gas Systems

Solubility and Partitioning of Chemicals in Water-Solvent-Gas Systems 

The solubility of chemicals, drugs or pollutants in water (S ), in octanol (S ), their saturation concentration in air Qii), as well as their partitioning in the corresponding two-phase systems [octanol-water (P /w = Q/Cw), air-water (Pair/w = C IC ) and air-octanol (Paij/ = C /Co)] are important physicochemical parameters in medicinal chemistry and in environmental research. The following correlahons of those properties with HYBOT descriptors have been published recently [54—58]  

Parhtioning in the octanol-water system was characterized by the solvahon equahon [59]  

Statishcal criteria of Eq. (24) are too good the standard deviation, which was created on the basis of different measurements by various authors, is much less than even the experimental error of determinahon. This could be due to mutual intercorrelation of descriptors leading to over-ophmistic statistics [18]. Another reason may be the lack of diversity in the training set. The applicahon of the solvation equation to data extracted from the MEDchem97 database gave much more modest results n = 8844, = 0.83, root mean square error = 0.674, F = 8416 

An amended solvation energy relationship was used for correlation of solubility of compounds in water [61]  

---

Raevsky, O. A., Schaper, K.-J. Physicochemical descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. In Abstracts of 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology, Lyon, France, 2006, p. 23. 

Raevsky O.A., Raevskaja, O.E. and Schaper, K.-J. (2007) Physico-chemical properties/descriptors governing the solubility and partitioning of chemicals in water—solvent—gas systems. Vapor pressure and concentration of chemicals above saturated aqueous solutions. QSAR Comb. Sci., 26, 1060-1064. 

---