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Speciation of aqueous solutions of iron(III)-nitrilotriacetic acid complexes - simulations and experimental data

<p>Experimental data for a paper entitled <em>Preparation and characterization of iron(III) nitrilotriacetate complex in aqueous solutions for quantitative protein binding experiments</em> (<a title="Link to landing page via DOI" href="https://doi.org/10.1039/D3AY01261A">https://doi.org/10.1039/D3AY01261A</a>).</p> <p>&nbsp;</p> <p>a) Speciation of aqueous solutions of iron(III)-nitrilotriacetic acid complexes - simulations</p> <p>A custom VBA script for Microsoft Excel 365 (Version 2304, build 16.0.16327.20200, 64-bit) was used to solve the 5th-order polynomial for the free ligand NTA3&minus; as a function of all congruent association and dissociation constants and the total concentrations of iron, ligand, and hydrogen ions using the Jenkins-Traub algorithm. [1-4] For comparison, the FeNTA species distribution was also simulated using HySS software [5], which applies the Newton-Raphson algorithm to solve the mass balance equations using known equilibrium constants. [6-7]</p> <p>The Excel workbook is provided with the following information:</p> <p>Sheet 1: FeNTA-Speciation - contains all relevant equilibrium constants and corresponding equations, expressions for polynomial coefficients, polynomial roots, and equilibrium concentrations of all species. The values are calculated from the analytical concentrations provided to the HySS software and imported to Sheet 2.</p> <p>Sheet 2: HySS-Import - contains the values obtained from the HySS software (the HySS model file is also included for reference). The values in the columns headed 'total Fe', 'total NTA' and 'p(H)' are used for the calculation in Sheet 1.</p> <p>Sheet 3: Examples - contains plots for the FeNTA species distribution obtained by solving the 5th-order polynomial in Excel and HySS software: Top: Fe:NTA = 0.15 M:0.15 M, Bottom: Fe:NTA = 0.15 M:0.30 M.</p> <p>Sheet 4: Polynomial-Procedure - contains the details of using the VBA script in Excel. [1]</p> <p>&nbsp;</p> <p>b) UV-Vis spectrophotometric titration of human serum transferrin (hTf) with FeNTA - experimental data and results</p> <p>Additional files containing the experimental data for the UV-Vis spectrophotometric titration of human serum transferrin (hTf) with FeNTA and the obtained equilibrium constants for binding of the first and second iron(III) ion to hTf, obtained using HypSpec software [8-9], are also included.</p> <p>The files contain the HypSpec model and the summary of the results in Excel, including the concentrations of all species for each titration point, the observed and calculated absorbance, and the values and errors for the molar absorption coefficients in the range from 445 to 800 nm.</p> <p>&nbsp;</p> <p>For more details, please visit: <a href="https://glymech.pharma.hr//GlyMech.html">https://glymech.pharma.hr//GlyMech.html</a>.</p> <p>&nbsp;</p> <p>References:</p> <p>[1] Jenkins D (2014) Solving Quadratic, Cubic, Quartic and higher order equations; examples. In: Newton Excel Bach, not (just) an Excel Blog. <a href="https://newtonexcelbach.wordpress.com/2014/01/14/solving-quadratic-cubic-quartic-and-higher-order-equations-examples/">https://newtonexcelbach.wordpress.com/2014/01/14/solving-quadratic-cubic-quartic-and-higher-order-equations-examples/</a>. Accessed 18 May 2017</p> <p>[2] Jenkins MA, Traub JF (1972) Algorithm 419: zeros of a complex polynomial [C2]. Commun ACM 15:97&ndash;99. <a href="https://doi.org/10.1145/361254.361262">https://doi.org/10.1145/361254.361262</a></p> <p>[3] Jenkins MA (1975) Algorithm 493: Zeros of a Real Polynomial [C2]. ACM Trans Math Softw 1:178&ndash;189. <a href="https://doi.org/10.1145/355637.355643">https://doi.org/10.1145/355637.355643</a></p> <p>[4] Ralston A, Rabinowitz P (1978) A first course in numerical analysis, 2d ed. McGraw-Hill, New York ISBN: 9780486414546 <a href="https://www.worldcat.org/title/44883559">https://www.worldcat.org/title/44883559</a></p> <p>[5] Alderighi L, Gans P, Ienco A, Peters D, Sabatini A, Vacca A (1999) Hyperquad simulation and speciation (HySS): a utility program for the investigation of equilibria involving soluble and partially soluble species. Coordination Chemistry Reviews 184:311&ndash;318. <a href="https://doi.org/10.1016/S0010-8545(98)00260-4">https://doi.org/10.1016/S0010-8545(98)00260-4</a></p> <p>[6] Motekaitis RJ, Martell AE (1994) The Iron(III) and Iron(II) Complexes of Nitrilotriacetic Acid. Journal of Coordination Chemistry 31:67&ndash;78. <a href="https://doi.org/10.1080/00958979408022546">https://doi.org/10.1080/00958979408022546</a></p> <p>[7] Hegenauer J, Saltman P, Nace G (1979) Iron(III)-phosphoprotein chelates: stoichiometric equilibrium constant for interaction of iron(III) and phosphorylserine residues of phosvitin and casein. Biochemistry 18:3865&ndash;3879. <a href="https://doi.org/10.1021/bi00585a006">https://doi.org/10.1021/bi00585a006</a></p> <p>[8] Gans P, Sabatini A, Vacca A (1996) Investigation of equilibria in solution. Determination of equilibrium constants with the HYPERQUAD suite of programs. Talanta 43:1739&ndash;1753. <a href="https://doi.org/10.1016/0039-9140(96)01958-3">https://doi.org/10.1016/0039-9140(96)01958-3</a></p> <p>[9] Gans P, Sabatini A, Vacca A (1999) Determination of equilibrium constants from spectrophometric data obtained from solutions of known pH: The program pHab. Annali di Chimica 89:45&ndash;49.</p> <p>&nbsp;</p>