title: Interlaboratory study of log P determination by shake-flask and potentiometric methods.
abstract: The pKa and log P values of 23 structurally diverse compounds, including well known drugs and two pharmacons under development, were determined by potentiometry. Also, the log P data were measured by the shake-flask method. Many of the samples were investigated at both of the participating laboratories in order to evaluate the reproducibility of the pH-metric log P technique. The interlaboratory evaluation of pKa and log P data obtained by potentiometry showed excellent agreement (average delta pKa = +/-0.02 and delta log P = +/-0.07). The log P values obtained by the two different methods, ranging from -1.84 to 5.80 (nearly eight orders of magnitude), were in very good concordance, as shown by the linear regression analysis: log PpH-metric = 0.9794 log Pshake-flask -0.0397 (r = 0.9987, s = +/-0.091, F = 8153). The advantages of potentiometric log P determination are discussed.
authors.affiliation: Institute of Pharmaceutical Chemistry, Semmelweis University of Medicine, Budapest, Hungary.
authors.forename: K
authors.initials: K
authors.lastname: Takács-Novák
authors.forename: A
authors.initials: A
authors.lastname: Avdeef
mesh_terms: D006863:Hydrogen-Ion Concentration; D007753:Laboratories / Q000592:standards*; D000432:Methanol; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011199:Potentiometry / Q000379:methods / Q000592:standards; D012995:Solubility; D014867:Water
chemical_list: D004364:Pharmaceutical Preparations; D014867:Water; D000432:Methanol