Chemometric Determination of the Acidity Constant of Etodolac Using PARAFAC and MCR-ALS Modeling of UV-pH Spectral Dataset

Asiye Ü., Kanakaraj L., Erdal D.

CHEMISTRYSELECT, cilt.10, sa.43, 2025 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 10 Sayı: 43
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1002/slct.202503407
  • Dergi Adı: CHEMISTRYSELECT
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core
  • Anahtar Kelimeler: Chemometric pKa determination, Etodolac, MCR-ALS model, PARAFAC model, Spectrophotometry, UV-pH absorbance dataset
  • Ankara Üniversitesi Adresli: Evet

Özet

The acidity constant (pKa) is a fundamental physicochemical parameter that affects a drug's solubility, permeability, and bioavailability. In this study, chemometric modeling strategies, parallel factor analysis (PARAFAC), and multivariate curve resolution-alternating least squares (MCR-ALS), were applied to UV-pH absorbance data of the nonsteroidal anti-inflammatory drug etodolac. Spectral measurements across varying concentrations and buffer media were modeled to resolve acidic and basic species profiles. The calculated pKa values, 4.64 (PARAFAC) and 4.55 (MCR-ALS), showed strong agreement and confirmed the reliability of these approaches. The results highlight the potential of multiway and bilinear modeling as rapid, titration-free alternatives for precise pKa determination in pharmaceutical analysis.