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The thermodynamic dissociation constants of methotrexate by the nonlinear regression and factor analysis of multiwavelength spectrophotometric pH-titration data
Authors: Meloun Milan | Ferenčíková Zuzana | Vrána Aleš
Year: 2010
Type of publication: článek v odborném periodiku
Name of source: Central European Journal of Chemistry
Publisher name: Springer
Page from-to: 494-507
Titles:
Language Name Abstract Keywords
cze Thermodynamická disociační konstanta methotrexatu nelineární regresí a faktorovou analýzou spektrofotometrických pH-dat Byly stanoveny disociační konstanty methotrexatu při několika iontových silách a teplotách 25ºC a 37ºC nelineární regresí a faktorovou analýzou spektrofotometrických pH-dat programy SPECFIT a SQUAD(84). Ke stanovení počtu částic v reakční směsi byl užit algoritmus INDICES naprogramovaný v programu S- PLUS. Nelineární regresí závislosti disociační konstanty na odmocnině z iontové síly byly stanoveny termodynamické disociační konstanty:pK(a1)(T) = 2.895(13), pK(a2)(T) = 4.410(14), pK(a3)(T) = 5.726(15) at 25 degrees C and pK(a1)(T) = 3.089(15), pK(a2)(T) = 4.392(12), pK(a3)(T) = 5.585(11) at 37 degrees C. Spektrofotometrická titrace; Disociační konstanta; Methotrexat; Specfit; Squad; INDICES;
eng The thermodynamic dissociation constants of methotrexate by the nonlinear regression and factor analysis of multiwavelength spectrophotometric pH-titration data The mixed dissociation constants of methotrexate - chemically (2S)-2-[(4-{[(2,4-diamino-7,8-dihydropteridin-6-yl) methyl] (methyl) amino} phenyl) formamido] pentanedioic acid (the cas number 59-05-2) at various ionic strengths I of range 0.01 - 0.4, and at temperatures of 25 degrees C and 37 degrees C, were determined with the use of two different multiwavelength and multivariate treatments of spectral data, SPECFIT32 and SQUAD(84) nonlinear regression analyses and INDICES factor analysis. Three thermodynamic dissociation constants were estimated by nonlinear regression of {pK(a), I} data: for methotrexate pK(a1)(T) = 2.895(13), pK(a2)(T) = 4.410(14), pK(a3)(T) = 5.726(15) at 25 degrees C and pK(a1)(T) = 3.089(15), pK(a2)(T) = 4.392(12), pK(a3)(T) = 5.585(11) at 37 degrees C. Spectrophotometric titration; Dissociation constant; Methotrexate; Specfit; Squad; INDICES;

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