Solubility octanol-water partition coefficients

Miller, M. M., Ghodbane, S., Wasik, S. R, Tewari, Y. B., Martire, D. E. (1984) Aqueous solubilities, octanol/water partition coefficients and entropies of melting of chlorinated benzenes and biphenyls. J. Chem. Eng. Data 29, 184-190. 

In a recent study of twenty disperse and solvent dyes, data for water solubility, octanol/ water partition coefficient, entropy of fusion and melting point were subjected to regression analysis. Complicating factors such as impurities, polymorphism, tautomerism, polarisation and hydrogen bonding precluded the development of reliable predictions of solubility and partition coefficient. Anthraquinone dyes exhibited much lower entropy of fusion than many of the azo dyes [64,65]. 

Howard, P.H., Banerjee, S., and Robillard, K.H. Measurement of water solubilities, octanol/water partition coefficients and vapor pressures of commercial phthalate esters. Environ. Toxicol. Chem., 4(5) 653-661, 1985. 

Reported aqueous solubilities, octanol-water partition coefficients and octanol-air partition coefficients of 1,2,3-trichlorobenzene at various temperatures... 

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

Aqueous solubility Octanol-water partition coefficient... 

In the following we describe successful applications of the updated VolSurf software in modeling physicochemical and pharmacokinetic drug properties, comprising aqueous solubility, octanol/water partition coefficients, volume of distribution, and metabolic stability. 

Li, A. Doucette, W. J. Andren, A. W. Estimation of aqueous solubility, octanol/water partition-coefficient, and henrys law constant for polychlorinated biphenyls using UNIFAC. Chemo-sphere 1994, 29, 657-669. 

The EEC in a given matrix is a function of the estimated use rate of the chemical in the lidd and the fate and transport of the chemical in the environment. The distribution and degradation of a compound is a function of the physicochemical properties (e.g. solubility, octanol/water partition coefficient, Henry s Law constant), the environmental fate processes and the use pattern (i.e. method of application, rate, frequency of application) (Table 8.4). Aquatic EEC s are... 

The availability of reliable measurements or estimates of water solubility, octanol-water partition coefficient, bioconcentration factor, rate constants and the like allows one to make qualitative judgements or, through the use of mathematical simulation models such as EPA s EXAMS (19), quantitative calculations of environmental distribution and persistence. In the qualitative use, Swann and coworkers (20) classified chemical mobility in soil based upon reversed-phase HPLC retention data which in turn is related to S. The approximate water solubility equivalents in this first-estimate classification, with chemical examples, are in Table II. This classification holds for chemicals whose primary adsorption in soil is to organic matter, and excludes those chemicals (such as paraquat) which bind ionically to the soil mineral fraction. A recent tabulation of pesticides found in groundwater had 11 entries, 8 of which represented compounds with water solubilities in excess of 200 ppm with the remaining three falling in the range of 3.5 to 52 ppm (21). 

In order to minimize the risk of pesticides by understanding the chemicals, Dr. James Seiber maintained that we must understand the chemodynamics. We have only just begun to consider factors such as water solubility, octanol-water partition coefficients, soil... 

Column and high performance liquid chromatography (HPLC) methods for measurement of solubility, octanol-water partition coefficient, and vapor pressure which are replacing the older equilibrium methods tend to underestimate aqueous solubility and vapor pressure and tend to overestimate the octanol-water partition coefficient. The standard deviation for both the equilibrium and dynamic systems are similar, but calibration between systems is necessary to insure that they agree. The range of errors for both types of measurement as mentioned in the literature are well within the range predicted by the computer-simulated error distributions generated in this report. The measurement error... 

Podoll and coworkers O) have redetermined the vapor pressure of 2,3,7,8-TCDD. Using this information together with the aqueous solubility, octanol/ water partition coefficient and photolysis quantum yields, investigators have estimated the half-lives for movement and transformation of 2,3,7,8-TCDD in water and air. Even though the vapor pressure (P) of 2,3,7,8-TCDD is low, the water solubility (S) is also very low and the Henry s law constant is therefore significant, and allows vaporization from water. 

Experimental values of Koc appear to be in excellent agreement with Koc estimated from experimental Kow value. Recalling that log Koc estimates from solubility relations were 6.39 - 5.64 and 6.24 -6.49, it is clear that our experimenatl values for the water solubility, octanol-water partition coefficient, and soil organic carbon-water partition coefficient are internally consistent. We attribute this to having taken steps to minimize losses to unknown parts of the equilibrating system, and to correct for losses by the analysis of dioxin in each of the phases involed in the partition system. 

Physical-chemical properties, like physical state, solubility, octanol-water partition coefficient, half-life in aqueous solution, etc ... 

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. 

Water/soil Soil adsorption constant Solubility Octanol/water partition coefficient Specific gravity Dissociation constant Viscosity... 

Miller, M.M., S. Ghodbane, S.P. Wasik, Y.B. Tewari, and D.E. Martire. Aqueous Solubilities, Octanol/Water Partition Coefficients, and Entropies of Melting of Chlorinated Benzenes and Biphenyls, J. Chem. Eng. Data, 29(2) 184-190 (1984). 

---