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The Thermodynamic Dissociation Constants of Four Non-steroidal Anti-inflammatory Drugs by the Least-squares Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data
Authors: Meloun Milan | Bordovská Sylva | Galla Lubomír
Year: 2007
Type of publication: článek v odborném periodiku
Name of source: Journal of Pharmaceutical and Biomedical Analysis
Publisher name: Pergamon-Elsevier Science Ltd.
Place: Oxford
Page from-to: 552-564
Titles:
Language Name Abstract Keywords
cze Termodynamické disociační konstanty čtyř nesteroidních protizánětlivých léčiv nelineární regresí pH-spekter Smíšené disociační konstanty čtyř nesteroidních protizánětlivých léčiv (NSAID) ibuprofen, diclofenac sodný, flurbiprofen a ketoprofen při rozličných iontových silách I v rozmezí 0.003 and 0.155, a při teplotě 25oC a 37oC byly stanoveny spektrofotometricky programem SQUAD a SPECFIT32. Počet světlo-absorbujících částic byl odhadnut z hodnosti absorbanční matice programem INDICES. Věrohodnost odhadů pK byla posuzována na základě dosažené těsnosti regresního proložení. Nalezené hodnoty byly v dobré shodě s předikovanými ze struktury molekul programy PALLAS, MARVIN, SPARC, ACD/pKa a Pharma Algorithms. Spektrofotometrická titrace, disociační konstanta, protonace, nesteroidní antizánětlivý, (NSAID), ibuprofen, diclofenac sodium, flurbiprofen, ketoprofen, SPECFIT, SQUAD, INDICES, PALLAS, MARVIN, SPARC, ACD/pKa, Pharma Algorithms
eng The Thermodynamic Dissociation Constants of Four Non-steroidal Anti-inflammatory Drugs by the Least-squares Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data The mixed dissociation constants of four non-steroidal anti-inflammatory drugs (NSAIDs) ibuprofen, diclofenac sodium, flurbiprofen and ketoprofen at various ionic strengths I of range 0.003 and 0.155, and at temperatures of 25oC and 37oC, were determined with the use of two different multiwavelength and multivariate treatments of spectral data, SPECFIT/32 and SQUAD(84) nonlinear regression analyses and INDICES factor analysis. The factor analysis in the INDICES program predicts the correct number of components, and even the presence of minor ones, when the data quality is high and the instrumental error is known. The thermodynamic dissociation constant pKaT was estimated by nonlinear regression of {pKa, I} data at 25oC and 37oC. Goodness-of-fit tests for various regression diagnostics enabled the reliability of the parameter estimates found to be proven. PALLAS, MARVIN, SPARC, ACD/pKa and Pharma Algorithms predict pKa being based on the structural formulae of drug compounds in agreement with the experimental value. The best agreement seems to be between the ACD/pKa program and experimentally found values and with SPARC. PALLAS and MARVIN predicted pKa,pred values with larger bias errors in comparison with the experimental value for all four drugs. Spectrophotometric titration, dissociation constant, protonation, non-steroidal antiinflammatory drugs (NSAIDs), ibuprofen, diclofenac sodium, flurbiprofen, ketoprofen, SPECFIT, SQUAD, INDICES, PALLAS, MARVIN, SPARC, ACD/pKa, Pharma Algorithms

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