Partition coefficient correlation equation

The correlation coefficient for this equation was 0.994. Such a paraboHc dependence of activity on the partition coefficient may reflect partitioning of the dmg through several membrane barriers, which enabled the dmg to reach its site of action. 

We have already encountered the ir, a, and p quantities. The 8h term is inserted to account for the cavity effect. Equation (8-80) is a 12-parameter equation for which considerable generality is claimed, in that it is said to be applicable to chemical rates and equilibria, spectra, solubilities, partition coefficients, and even biological responses. Usually, of course, by judicious selection of solvents, it is possible to reduce the number of parameters by ensuring that some terms are negligible.An example requiring most of the parameters in Eq. (8-80) is the solvolysis/dehydrohalogenation of r-butyl chloride in 21 HBD and non-HBD solvents, for which this correlation was found ... 

In 1868 two Scottish scientists, Crum Brown and Fraser [4] recognized that a relation exists between the physiological action of a substance and its chemical composition and constitution. That recognition was in effect the birth of the science that has come to be known as quantitative structure-activity relationship (QSAR) studies a QSAR is a mathematical equation that relates a biological or other property to structural and/or physicochemical properties of a series of (usually) related compounds. Shortly afterwards, Richardson [5] showed that the narcotic effect of primary aliphatic alcohols varied with their molecular weight, and in 1893 Richet [6] observed that the toxicities of a variety of simple polar chemicals such as alcohols, ethers, and ketones were inversely correlated with their aqueous solubilities. Probably the best known of the very early work in the field was that of Overton [7] and Meyer [8], who found that the narcotic effect of simple chemicals increased with their oil-water partition coefficient and postulated that this reflected the partitioning of a chemical between the aqueous exobiophase and a lipophilic receptor. This, as it turned out, was most prescient, for about 70% of published QSARs contain a term relating to partition coefficient [9]. 

Kamlet, M. J., Doherty, R. M., Carr, P., Abraham, M. H., Marcus, Y Taft, R. W. Linear solvation energy relationships. 46. An improved equation for correlation and prediction of octanol-water partition coefficients of organic non-electrolytes (including strong hydrogen bond donor solutes)./. Phys. Chem. 1988, 92, 5244-5255. 

The following correlation equations were used in the estimation of partition coefficients used in this paper. 

All partitioning properties change with temperature. The partition coefficients, vapor pressure, KAW and KqA, are more sensitive to temperature variation because of the large enthalpy change associated with transfer to the vapor phase. The simplest general expression theoretically based temperature dependence correlation is derived from the integrated Clausius-Clapeyron equation, or van t Hoff form expressing the effect of temperature on an equilibrium constant Kp,... 

Partitioning into the CNS will be important for hallucinogens, as for any drug that acts centrally. Correlation between 1-octanol/water partition coefficients and human activity has been reported (13). Regression analysis of log human activity on log P yielded a parabolic fit with an optimum at log P 3.14. The derived equation accounted for only 62% of the variance but included compounds with a variety of substitution patterns and, presumably, qualitative differences in activity. 

Hinderling reported linear correlations between red blood cell/buffer partition coefficients and free VDSS in humans [26]. Separate correlation equations... 

If we are dealing with major elements, partition coefficients Dt may be expected to vary with many parameters, including temperature or liquid chemistry. For some elemental pairs and particularly for isotopes for which activity coefficients are correlated, there is a better chance, however, that the ratio of two partition coefficients Dn and Di2 shows lesser variations. We therefore subtract the distillation equation (1.5.3) for element or isotope il from that for i2 as... 

Residence time and reactivity are strongly correlated through equation (7.2.9). This is true for seawater composition since Whitfield and Turner (1979) showed a rather good correlation between oceanic residence times and seawater-crustal rock partition coefficients which are taken as a measure of element reactivity in the ocean. Actually, a better estimate of reactivity is given by oceanic suspensions, so Li (1982) suggested to use pelagic clay-seawater concentration ratios as a proxy to partition coefficients. 

A single equation can represent with some precision the relation between partition coefficient and solubility for a diverse group of organic liquids. Partition coefficients for solids do not correlate well with relations established... 

Five new pyridazinones were synthesized with substitutions in the two-position of the phenyl ring as given in Table II. Using the Hansch approach, correlations were made between the experimentally determined 18 2/18 3 ratios and the values and a,a values taken out of the data collection of Hansch and Leo (15) (Table II and Equations 1-3). The hydrophobic parameter is derived from the 1-octanol/water partition coefficient and o is the Hammett electronic parameter. 

Most of the QSAR that have been obtained in the last twenty years have included one or more transport parameters (t). In fact It Is this dependence on such parameters which most often distinguishes correlations of bloaotlvltles from thos of chemical reactivities or physical properties. Among the primary types of transport parameters are the logarithms of the partition coefficient F, the molar solubility Sm, and chromatographic Rf values. Secondary T values are 7T, defined in Equation 2, fragment constants obtained in a similar manner, and % values. Ba is defined as... 

Two retention indices are then measured, log kgs (log k obtained with a mobile phase containing 95% of acetonitrile and 5% of buffer solution) and log ko (retention factor obtained with a pure aqueous mobile phase). The difference between these two values (log ko 9s) is correlated to the 1-octanol/water partition coefficient of the neutral form of tested compounds (Equation 5.13) ... 

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