Thermodynamic Dissociation Constants of Butorphanol and Zolpidem by the Least-Squares Nonlinear Regression of Multiwavelength Spectrophotometric pH-Titration Data

2011 ◽  
Vol 56 (4) ◽  
pp. 1009-1019 ◽  
Author(s):  
Milan Meloun ◽  
Zuzana Ferenčíková ◽  
Martin Kaštánek ◽  
Aleš Vrána
Keyword(s):  
Least Squares ◽  
Nonlinear Regression ◽  
Dissociation Constants ◽  
Ph Titration ◽  
Titration Data

scholarly journals The thermodynamic dissociation constants of methotrexate by the nonlinear regression and factor analysis of multiwavelength spectrophotometric pH-titration data

2010 ◽  
Vol 8 (3) ◽  
pp. 494-507 ◽  
Author(s):  
Milan Meloun ◽  
Zuzana Ferenčíková ◽  
Aleš Vrána
Keyword(s):  
Factor Analysis ◽  
Nonlinear Regression ◽  
Goodness Of Fit ◽  
Dissociation Constants ◽  
General Rule ◽  
Computational Prediction ◽  
Ph Titration ◽  
Chemical Structures ◽  
Goodness Of Fit Tests ◽  
Titration Data

AbstractThe 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°C and 37°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 according to a general rule of first, determining the number of components, and then calculating the spectral responses and concentrations of the components. Concurrently, the experimental determination of the thermodynamic dissociation constants was in agreement with its computational prediction of the PALLAS programme based on knowledge of the chemical structures of the drug. The factor analysis in the INDICES programme predicts the correct number of light-absorbing components when the data quality is high and the instrumental error is known. Three thermodynamic dissociation constants were estimated by nonlinear regression of {pK a , I} data: for methotrexate pK a1T= 2.895(13), pK a2T= 4.410(14), pK a3T= 5.726(15) at 25°C and pK a1T= 3.089(15), pK a2T= 4.392(12), pK a3T= 5.585(11) at 37°C, where the figure in brackets is the standard deviation in last significant digits. The reliability of the dissociation constants of the drug were proven by conducting goodness-of-fit tests of the multiwavelength spectrophotometric pH-titration data.

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