Solubility 1 -octanol-water partition coefficient correlations

Isnard, P, Lambert, S. (1989) Aqueous solubility/ -octanol water partition coefficient correlations. Chemosphere 18, 1837-1853. 

Isnard, P., and S. Lambert, Aqueous Solubility and n-Octanol/Water Partition Coefficient Correlations. Chemosphere, 1989 18, 1837-1853. 

Isnard, P, Lambert, S. (1989) Aqueous solubility/n-octanol water partition coefficient correlations. Chemosphere 18, 1837-1853. Iwasa, J., Fujita, T., Hansch, C. (1965) Substituent constants for aliphatic functions obtained from partition coefficients.. /. Med. Chem. 8, 150-153. 

Physical-Chemical Properties of Chlorinated Dibenzo-p-dioxins Reported and experimental data for aqueous solubility, octanol-water partition coefficient, vapor pressure, and Henry s law constant are compiled and correlated with molar volumes and chlorine number. 

Surface area has a prominent effect on the interactions which occur between a drug molecule and its surroundings. When the surface area is introduced as a de.scriptor in chemo-metric analyses, it has been found to contribute. stati.stically significant information in correlations developed for water solubility, octanol-water partition coefficients, activity coefficients and boiling points. " ... 

It is poorly soluble in acetone, 2-butanone, ethyl acetate, acetonitrile, and DMF, and insoluble in alcohols, petroleum ether, and diethyl ether. The partition coefficients of a number of solutes between PCL and water have been measured and correlated with octanol-water partition coefficients (Fig. 9) (58,59). The linear correlation (Eq. 2) when combined with the water solubility of the solutes serves as a method of estimating the solubility of drugs in PCL from first principles. ... 

The binding constants of a number of compounds were measured using dialysis, solubility and sorption techniques. The solubility technique was used for compounds which were not radiolabeled. All data was collected at pH = 8.3. The binding constants were then compared to the octanol/water partition coefficients for the compounds and the molar solubilities of the compounds. The data is presented in Table II. The Kow values were taken from the literature.18 22-2 The solubility values were determined in this research with the exception of DDT and Lindane, which were taken from the literature. A plot of log Kc vs. log Kow is presented in Figure 5. The slope of this line is 0.71, the intercept is 0.75 and the value of the correlation coefficient is 0.9258. The regression is highly significant... 

The order of the mobilities of alachlor, butylate, and metolachlor in columns of various soils was metolachlor > alachlor > butylate. This correlates directly with the water solubilities and inversely to the adsorption coefficients and octanol/water partition coefficients of these compounds. Diffusion of these compounds in soil thin-layers was as follows butylate > alachlor > metolachlor, which correlates directly with the vapor pressures of these compounds. Significant soil properties affecting diffusion appeared to be bulk density and temperature. Soil moisture is also probably important, but its effect on the diffusion of these compounds was not determined. 

Many groups have discussed the correlation between solubility and molecular properties [14-19], and the octanol/water partition coefficient, the molecular volume and surface area, the boiling point and charge distribution in the molecules are well-documented molecular descriptors that correlate strongly with experimental solubility. 

The octanol-water partition coefficient Kow is widely used as a descriptor of hydrophobicity. Variation in /fow is primarily attributable to variation in activity coefficient in the aqueous phase (Miller et al. 1985) thus, the same correlations used for solubility in water are applicable to /fow. Most widely used is the Hansch-Leo compilation of data (Leo et al. 1971, Hansch and Leo 1979) and related predictive methods. Examples of Kow correlations are ... 

As with solubility and octanol-water partition coefficient, vapor pressure can be estimated with a variety of correlations as discussed in detail by Burkhard et al. (1985a) and summarized as follows ... 

Baneijee, S., Yalkowsky, S. H., Valvani, S. C. (1980) Water solubility and octanol/water partition coefficients of organics. Limitations of the solubility-partition coefficient correlation. Environ. Sci. Technol. 14, 1227-1229. 

The correlation (or lack of correlation) of other physiochemical characteristics has not yet been established. For instance, are all surfactants irritants Can one classify severity by the size of the molecule Can octanol water partition coefficients predict irritation potential does a propensity to partition out of the ocular fluid mean that a compound presents more of an irritation hazard than one which is more water soluble Theoretically, these data should reflect the ability of a compound to penetrate the eye and cause an irreversible lesion. However, until definitive data are available, physical and chemical parameters will probably have limited utility in an overall assessment of irritation. 

K generally varies only by factors of three to five for a given solute (12). K typically correlates well with physico-chemical properties of the sorbate, such as aqueous solubility (S) or the octanol-water partition coefficient (K ), again suggesting that hydrophobic interaction predominates. The correlation of Koc with K has led to the definition of linear free-energy relationships (LFER) of the form... 

Kamlet MJ, Abraham MH, Doherty RM, Taft RW (1984) Solubility properties in polymers and biological media. 4. Correlation of octanol/water partition coefficients with solvatochromic parameters. J Am Chem Soc 106 464-466. 

Patil, G. S. Correlation of aqueous solubility and octanol-water partition coefficient based on molecular stmcture, Chemosphere, 22(8) 723-738, 1991. 

PhC properties most investigated by scientists to date are their water solubility (s, mg/mL), volatility (correlated to the Henry constant H) (pg m atr/pg m wastewater), biodegradability (correlated to pseudo-first-order degradation constant bioi L gSS d ), acid dissociation constant K, distribution and sorption (through the sludge-water distribution coefficient K, expressed in L gSS or the octanol-water partition coefficient Kg ). The main focus has been to find any correlations between these parameters and to determine PhC removal rates during the different treatment steps. Thus, different properties have been quantified for many compounds, and software, such as EPl Suite 4.00 [54], consenting their estimation, is available. 

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