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The thermodynamic dissociation constants of butorphanol and zolpidem by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data
Authors: Meloun Milan | Ferenčíková Zuzana | Kaštánek Martin | Vrána Aleš
Year: 2011
Type of publication: článek v odborném periodiku
Name of source: Journal of Chemical and Engineering Data
Publisher name: American Chemical Society
Place: Washington
Page from-to: 1009-1019
Titles:
Language Name Abstract Keywords
cze Termodynamické disociační konstanty butorthanolu a zolpidemu nelineární regresí A-pH spekter Byly stanoveny smíšené disociační konstanty dvou léčiv, butorphanolu a zolpidemu, při teplotách 25C a 37C nelineární regresí A-pH spekter programy SPECFIT/32 a SQUAD(84). Faktorovou analýzou programem INDICES byl stanoven počet světlo-absorbujících částic. Termodynamické disociační konstanty byly stanoveny nelineární regresí (pKa,I) dat. PALLAS a MARVIN predikovaly teoretické hodnoty pK na zakládě strukturního vzorce kvantově chemickým výpočtem a byly v souhlase s experimentálními hodnotami. Termodynamická disociační konstanta;butorthanolu;zolpidemu;A-pH spektra;SPECFIT;SQUAD
eng The thermodynamic dissociation constants of butorphanol and zolpidem by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data The mixed dissociation constants of two drugs—butorphanol and zolpidem—at temperatures of (25 and 37) C were determined with the use of multiwavelength and multivariate treatments of spectral data using SPECFIT/32 and SQUAD(84) nonlinear regression. The thermodynamic dissociation constant pKa T was estimated by nonlinear regression of {pKa, I} data at (25 and 37)C. The proposed procedure involves chemical model building, calculating the concentration profiles, and fitting the protonation constants of the chemical model to multiwavelength and multivariate data measured. If the proposed protonation model represents the data adequately, the residuals should form a random pattern with a normal distributionN(0, s2), with the residual mean equal to zero, and the standard deviation of residuals being near to experimental noise. PALLAS and MARVIN predict pKa based on the structural formulas of drug compounds in agreement with the experimental value. Thermodynamic dissociation constants;butorphanol;zolpidem;multiwavelengt spectrophotometric;pH-titration data

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