Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry
The octanol-water partition coefficient is a laboratory-measured property of a substance. It provides a thermodynamic measure of the tendency of the substance to prefer a non-aqueous or oily milieu rather than water (i.e. its hydrophilic/lipophilic balance). Partition coefficients are used extensively in medicinal chemistry, drug design, ecotoxicology and environmental chemistry. The partition coefficient is recognized by governmental and international agencies (U.S. Environmental Protection Agency, OECD) as a physical property of organic pollutants equal in importance to vapour pressure, water solubility and toxicity. Octanol-Water Partition Coefficients is a comprehensive and up-to-date survey of the thermodynamics of partitioning and of the octanol-water pair. In addition, all current methods of measurement are reviewed, strengths and weaknesses are noted and recommendations for particular applications are given. Current methods of calculation of partition coefficients are similarly surveyed and described. Five of the most popular computerized methods are tested for predictive accuracy for drugs, pollutants, aminoacids, etc. The book will be of interest not only to solution chemists, but to any chemists who use partition coefficients. It provides a thorough understanding of the fundamentals and offers clear guidance on the choice of methods of measurement and calculation. Contents: Introduction, Thermodynamics and Extrathermodynamics of Partitioning, Experimental Methods of Measurement, Discussion of Measurement Methods, Methods of Calculating Partitioning Coefficients, Discussion of LogKow Predictive Methods The Wiley Series in Solution Chemistry fills the increasing need to present authoritative, comprehensive and fully up-to-date accounts of the many aspects of solution chemistry. Internationally recognized experts from research or teaching institutions in various countries are invited to contribute to the series.
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1-alkanols 1-Butanol Abraham ACD/LogP acid activity coefficients Anal aqueous Avdeef Beezer benzenes Bernazzani Braumann Cabani Calculated log Kow CAS Registry Chapter Chem chemical Chemistry Chemosphere Chromatogr chromatography ClogP correlation Dallos and Liszi Dearden and Bresnen enthalpy Environ equilibrium experimental factors Faraday Trans fragment methods Fujita Gibbs energy Hansch Hansch and Leo Henrian activity coefficients homologous series hydrocarbons hydrogen-bond hydrophobic immiscible ionization KlogP KOWWIN Lambert large number Leahy Lebedinskaya LiChrosorb RP-18 liquid log Kow log Kow range Mackay MeOH 50 methanol Miller Miyake mobile phase molar mole fraction molecular molecule mutually saturated solvents OCt hex octanol octanol and water Octanol-water Partition Coefficients parameter partition coefficient PCBs Pharm Phys properties Reference Rekker and Mannhold relation Riebesehl and Tomlinson RP-HPLC RP-TLC Sangster shake-flask solvation solvent stationary phase Stephenson Struct.-Act Table Tautomers Tayar Technol temperature Terada Tewari thermodynamic titration Tomlinson 1986 Vesnaver volume Wasik Yalkowsky