Linear solvation energy relationship solubility

Kamlet, M. J., Doherty, R. M., Abboud, J. L., Abraham, M. H., Taet, R. W., Linear solvation energy relationships 36. Molecular properties governing solubilities of organic nonelectrolytes in water, J. Pharm. Sci. 1986, 75, 338-349. [Pg.403]

Leahy, D. E. (1986) Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships octanol-water partition coefficients and aqueous solubilities. J. Pharm. Sci. 75, 629-636. [Pg.54]

Kamlet, M.J., Doherty, R.M., Carr, P.W., Mackay, D., Abraham, M.H., Taft, R.W. (1988) Linear solvation energy relationships. 44. Parameter estimation rules that allow accurate prediction of octanol/water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons. Environ. Sci. Technol. 22, 503-509. [Pg.908]

Kamlet, M. J., et al Linear Solvation Energy Relationships 36. Molecular Properties Governing Solubilities of Organic Nonelectrolytes in Water. J. Pharma. Sci., 1986 75, 338-349. [Pg.51]

Leahy, D. E., Intrinsic Molecular Volume as a Measure of the Cavity Term in linear Solvation Energy Relationships Octanol-Water Partition Coefficients and Aqueous Solubilities. J. Pharrn. Sci., 1986 75, 629-636. [Pg.220]

Since solvatochromic parameters are derived from direct measurements of the energy resulting from intermolecular interaction, they can be used to predict solubility, which is determined by solute-solute, solvent-solvent, and solute-solvent interaction energies. For nonself-associated liquid aliphatic compounds with a weak or nonhydrogen-bond donor (Taft etal., 1985 Kamlet etal., 1986), the solubility in water at 29S was related to molar volunWjf, hydrogen-bond basicity j and polarity/polarizability (jf) by a linear solvation energy relationship (LSER) as in Equation 3.55 ... [Pg.52]

Kamlet, M. J., R. M. Doherty, M. H. Abraham, P. W. Carr, R. F. Doherty, and R. W. Taft. 1987. Linear solvation energy relationships. 41. Important differences between aqueous solubility relationships for aliphatic and aromatic soluted. Phys. Cherr01 1996-2004. [Pg.58]

Kamlet, M.J., R.M. Doherty, P.W. Carr, D. Mackay, M.H. Abraham, and R.W. Taft. 1988. Linear Solvation Energy Relationships. 44. Parameter Estimation Rules which Allow Accurate Prediction of Octanol/Water Partition Coefficients and other Solubility and Toxicity Properties of Polychlorinated Biphenyls and Polycyclic Aromatic Hydrocarbons. Environ. Sci. Technol. 22 503-509. [Pg.158]

Kaiser, K.L.E., Dixon, D.G., Hodson, PV. (1984) QSAR studies on chlorophenols, chlorobenzenes and para-substituted phenols. In QSAR in Environmental Toxicology. Kaiser, K. L. E., Ed., pp. 189-206, D. Reidel Publishing Co., Dordrecht, The Netherlands. Kamlet, M.J., Doherty, R.M., Carr, P.W., Mackay, D., Abraham, M.H., Taft, R.W. (1988) Linear solvation energy relationship. 44. Parameter estimation rules that allow accurate prediction of octanol/water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons. Environ. Sci. Technol. 22, 503-509. Kanazawa, J. (1981) Measurement of the bioconcentration factors of pesticides by fresh-water fish and their correlation with physicochemical properties of acute toxicities. Pest. Sci. 12, 417-424. [Pg.938]

The value of kd was obtained from the determination of triplet lifetimes by measuring the decay of phosphorescence and found to be insensitive to changes in solvent polarity. The k2 values derived from Eqs. 10 and 11 were correlated with solvent parameters using the linear solvation energy relationship described by Abraham, Kamlet and Taft and co-workers [18] (Eq. 12), which relates rate constants (k) to four different solvation parameters (1) or the square of the Hildebrand solubility parameter (solvent cohesive energy density), (2) n or solvent dipolarity or polarizability, (3) a, or solvent hydrogen bond donor acidity (solvent electrophilic assistance), and (4) or solvent hydrogen bond acceptor basicity (solvent nucleophilic assistance). [Pg.54]

Linear solvation energy relationships (LSERs) have been used successfully to characterize solubility properties in a number of diverse systems, including gas/liquid chromatography (GLC), gas/solid chromatogr y (GSC), and liquid chromatography (LC) [176-179c], These relationships take the form of a multivariate linear regression, such as... [Pg.298]

A convenient point of departure is that of the increasingly popular quantitative structure activity relationships (QSAR) mentioned above [696,699,11], which derive adsorbate-adsorbent interaction indices from, for example, water solubility data, molecular connectivities [697], n-octanol-water partition coefficients, reversed-phase liquid chromatography capacity factors [723], or linear solvation energy relationships (LSER). [Pg.350]

Ostwald solubility parameter linear solvation energy relationships (O cavity term)... [Pg.343]

Once a decision of the chemical functionality or host structure is made and a sensing film is included in a sensor device, the next goal would be to model the sensor response of the film in the device. Sensor response to an analyte is a complex function of the partitioning of the target analytes based on the interactions within the film as well as the transport properties of the analyte in the sensor. The sensor responses for polymer-based sensors have been modeled by various approaches using (1) first principles techniques such as Hansen solubilities, (2) multivariate techniques such as QSAR to correlate sensor response with molecular descriptors, and (3) simulations and empirical formulations used to calculate the partition coefficient, such as linear solvation energy relationships, to provide a measure of selectivity and sensitivity of the material under consideration. [Pg.475]

There is no such clear-cut judgment about the statistical methods of modeling solubility. There are models as simple as the relationship between log Pand melting point (MP), established some time ago by Yalkowsky and coworkers, and the very complex linear solvation energy relationships (LSERs). The limitation of the simple Yalkowsky relationship is that it uses two variables, obtained with accuracy only by measurement, and thus the simple relationship turns out to be very complicated when calculated log P and MP are used. [Pg.58]

Solute-solvent interactions were largely studied and modeled by Linear Solvation Energy Relationships and the —> Hildebrand solubility parameter. [Pg.592]