Modeling ATP protonation and activity coefficients in NaCl aq and KCl aq by SIT and Pitzer equations

Abstract

The acid–base properties of Adenosine 5′-triphosphate (ATP) in NaCl and KCl aqueous solutions at different ionic strengths (0 < I / mol L − 1 ≤ 5 for NaCl aq, 0 < I / mol L − 1 ≤ 3 for KCl aq) and at t = 25 °C were investigated. A selection of literature data on ATP protonation constants and on activity isopiestic coefficients was performed, together with new potentiometric measurements (by ISE-H +, glass electrode). Both literature and new experimental data were used to model the dependence on ionic strength and ionic medium of ATP protonation by SIT (Specific ion Interaction Theory) and Pitzer equations. In addition to values of first and second ATP protonation constants in NaCl aq and KCl aq at different ionic strengths, stability constants of NaATP 3− and KATP 3− complexes, SIT interaction coefficients and Pitzer parameters were calculated, together with protonation constants at infinite dilution: log T K 1 H = p T K a2 = 7.656 ± 0.010 and log T K 2 H = p T K a1 = 4.561 ± 0.006 (in the molar concentration scale, ± 95% confidence interval). Both SIT and Pitzer approaches give satisfactory results.