PhD Scientific Days 2025

Poster Session III. - H: Pharmaceutical Sciences and Health Technologies

Evaluating Acid/Base Constant Determination Methods: A Meta-Analysis of Orthogonal Techniques

Előadó neve

Dr. Pálla Tamás

Neptun code

SETVH3

Előadó munkahelye

Department of Pharmaceutical Chemistry

Előadó telefonszáma

+36306082037

Előadó e-mail címe

palla.tamas@semmelweis.hu

Az előadás címe

Evaluating Acid/Base Constant Determination Methods: A Meta-Analysis of Orthogonal Techniques

Szerző(k) neve és munkahelye

Tamás Pálla¹, Arash Mirzahosseini¹

1: Department of Pharmaceutical Chemistry

Bemutatás módja

Poszter

Szekció

Poster Session III. - H: Pharmaceutical Sciences and Health Technologies

Language of the presentation

Hungarian

Preferred session

Pharmaceutical Sciences and Health Technologies

Összefoglaló szövege

The determination of acid/base equilibrium constants is fundamental in understanding chemical speciation, drug behavior, and complex formation in solution. Multiple analytical techniques—such as pH-potentiometry, NMR, and UV–Vis spectrophotometry—are used for measuring protonation constants, each with unique advantages and limitations. However, discrepancies in the reported values across methods and laboratories raise concerns about reproducibility and method-dependent bias, necessitating a systematic evaluation of these techniques.
This study aims to assess the accuracy and consistency of protonation constant determination by comparing two widely used experimental techniques—pH-potentiometry, and NMR spectroscopy titration—through a meta-analytical approach.
Meta-analysis was applied to both new and previously published data, incorporating statistical evaluations such as Bland–Altman plots and mixed-effect general linear models. The effects of temperature, ionic strength, and data processing approaches were considered across methods.
The study found that, while good overall agreement exists between methods, systematic deviations of up to 0.2–0.3 pKa units were observed for certain compounds. NMR often showed slightly lower pKa values compared to potentiometry, particularly for multiprotic systems where overlapping equilibria may affect resolution. Statistical analysis revealed that no single method was universally superior, but method-specific sensitivities and artifacts can lead to deviations in complex systems.
The comparison highlights the necessity of multi-method validation in the determination of acid/base constants, especially for drug-like compounds. While each technique is robust within its operational limits, the integration of orthogonal methods enhances confidence in reported values.
This research was supported by the EKÖP-2024-61 New National Excellence Program of the Ministry for Culture and Innovation from the source of the National Research, Development and Innovation Fund.

University

Semmelweis University

Supervisor

-

Publication of my abstract

I give consent to the publication of my abstract on the website of the congress.

phd.section.field

after finishing doctoral studies with absolutorium (PhD)

Kind

Szabad

Status

elfogadva

Accepted presentation method

poszter

Előadás fájl jóváhagyás

nem rendelkezett róla

Előadó

5975

Start

15:12

End

15:18