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University of Bialystok

(Uniwersytet w Białymstoku)

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Chemical speciation and stability constants of 8-HQA complexes with divalent metal Ions: experimental dataset

Version 1.0

Baryłka, Anna; Bukrym, Rafał; Ryza, Izabela; Bretti, Clemente; Sinha, Sourab; Cappai, Rosita; Lando, Gabriele; Akintola, Olseun; Plass, Winfried; Godlewska-Żyłkiewicz, Beata; Brancato, Giuseppe; Milea, Demetrio; Gama, Sofia, 2026, "Chemical speciation and stability constants of 8-HQA complexes with divalent metal Ions: experimental dataset", https://doi.org/10.18150/L8VZNF, RepOD, V1

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Description

The dataset contains data generated from instrumental analysis of chemical speciation and coordination behaviour of 8-HQA with divalent cations in aqueous solution, i.e. data from the potentiometric, spectrophotometric and voltametric titrations, data from EPR studies and quantum mechanical calculations, spreadsheets with required calculations, spreadsheets with the conditions of the experiments, graphs and text files prepared for the determination of stability constants of the investigated complexes. The research was conducted as part of the grant project.

Project context:

This project aimed to investigate the coordination properties of selected tryptophan metabolites (TrpM) towards biologically relevant metal ions and to evaluate the impact of their metal complex formation on biological systems. The study integrated chemical speciation, thermodynamic analysis, synthesis and characterization of metal complexes, and biological evaluation in cellular and bacterial models.

The project involved: (i) determination of acid–base and metal-binding properties of TrpM in solution; (ii) synthesis and structural characterization of the corresponding metal complexes; (iii) evaluation of their stability and interactions in biological media; (iv) in vitro assessment of cytotoxicity and cellular uptake in representative human cell lines; (v) investigation of antimicrobial activity and effects on gut microbiota; and (vi) interpretation of biological activity through chemical modeling and speciation analysis.

The project integrated coordination chemistry with in vitro biological evaluation to correlate metal complex formation with anticancer and antibacterial effects. The results are expected to contribute to a better understanding of metal-dependent biological mechanisms and support the development of new therapeutic strategies.

The presented dataset contains 128 files of different formats. Files can be opened in Hyperquad suite, PyES, in any spreadsheet program (e.g. Excel), in any program that opens .jpg or .tiff. and in Notepad. The data was collected between April 2021 and April 2024 at research institutions located in Bialystok, Poland; Jena, Germany; Lisbon, Portugal; Messina, Italy; Pisa, Italy. The creators of the files presented in this dataset were: Anna Baryłka, Rafał Bukrym, Izabela Ryza, Clemente Bretti, Sourab Sinha, Rosita Cappai, Gabriele Lando, Oluseun Akintola, Winfried Plass, Beata Godlewska-Żyłkiewicz, Giuseppe Brancato, Demetrio Milea, Sofia Gama.

The research was conducted as part of the grant project, which was led by prof. dr hab. Beata Godlewska-Żyłkiewicz. The project was funded by the National Science Centre, Poland (NCN) under the OPUS grant, no. 2020/39/B/ST4/03060.

Detailed characteristics of the file structure, data formats, and contents of individual folders can be found in the README.txt file included with the collection.

Dataset authors: Izabela Ryza created and organised the files within the dataset.

(2026-03-09)

Subject

Chemistry

Keyword

stability constants, organic ligands, divalent cations, coordination chemistry, chemical speciation

Related Publication

A. Baryłka, R. Bukrym, I. Ryza, C. Bretti, S. Sinha, R. Cappai, G. Lando, O. Akintola, W. Plass, B. Godlewska-Żyłkiewicz, G. Brancato, D. Milea, S. Gama, (2025), Chemical Speciation and Coordination Behavior of 8-Hydroxyquinoline-2-carboxylic Acid with Divalent Cations in Aqueous Solution: An Irving–Williams Series Study, ACS Omega, 10 (48), 58588-58599, https://doi.org/10.1021/acsomega.5c06622 https://doi.org/10.1021/acsomega.5c06622 doi: 10.1021/acsomega.5c06622

License

CC BY - Creative Commons Attribution 4.0

Find

1 to 8 of 8 Files

			Download
		readme.txt Plain Text - 28.5 KB - Mar 10, 2026 - 1 Download MD5: 391e97af0744c0351d4d5f153125576b License: CC BY - Creative Commons Attribution 4.0 A readme file containing information on and description of all the files in the presented dataset.	Preview Download
		Distribution_diagrams.zip ZIP Archive - 1.7 MB - Mar 10, 2026 - 2 Downloads MD5: 45157a67cf5f01ac86a67efb6548ed28 License: CC BY - Creative Commons Attribution 4.0 This folder contains experimental and processed data related to the speciation studies of 8-HQA with six divalent metal cations: Co(II), Cu(II), Fe(II), Mn(II), Ni(II), and Zn(II). It contains 36 files in formats: .hqd (opened in Hyperquad suite), .json (opened in PyES program), .tiff (opened in any graphic program) and .csv (opened in any spreadsheet program). Details of the mentioned files can be found in the README.txt file included with the collection.	Download
		Potentiometry.zip ZIP Archive - 80.1 KB - Mar 10, 2026 - 1 Download MD5: c0f39f19f297739908dcb18a83039ad4 License: CC BY - Creative Commons Attribution 4.0 This folder contains experimental and processed data from the potentiometric titrations of solo 8-HQA and with four divalent metal cations: Co(II), Cu(II), Mn(II), and Ni(II). It contains 10 files in formats: .mis, .o, .o2, .ok, .ok (which can be opened in the Notepad program). Details of the mentioned files can be found in the README.txt file included with the collection.	Download
		Voltammetry.zip ZIP Archive - 147.7 KB - Mar 10, 2026 - 1 Download MD5: 8adaef3185bfb0b60e11b7a3a75b271d License: CC BY - Creative Commons Attribution 4.0 This folder contains experimental data from the voltametric titrations of 8-HQA with Mn(II). It contains 27 files in formats: 26 x .csv (can be opened in any spreadsheet program) and 1 x .tiff (can be opened in any graphical program). All .csv files contain experimental data where ligand to metal concentration ratio was = 14.2, cM = 4 x 10^(-5) mol dm-3.	Download
		EPR.zip ZIP Archive - 118.3 KB - Mar 10, 2026 - 1 Download MD5: 5e77b5fa8c4bda6d408feb4f02308a08 License: CC BY - Creative Commons Attribution 4.0 This folder contains 3 files in .jpg format, which contain EPR spectra of Mn(II)/8HQA system and Mn(II) aquo complex at T around 90 K.	Download
		QM_calculations.zip ZIP Archive - 334.2 KB - Mar 10, 2026 - 1 Download MD5: c558e5176d224f6b3f8d154c56df9411 License: CC BY - Creative Commons Attribution 4.0 This folder contains 2 files in .csv and .jpg format. These files are a result of quantum mechanical calculations performed on the Me(II)/8-HQA complexes.	Download
		Seq_ability.zip ZIP Archive - 2.4 MB - Mar 10, 2026 - 1 Download MD5: 541b89ba75d9cceeb3c9fe51be05a4ea License: CC BY - Creative Commons Attribution 4.0 This folder contains 13 files in .seq, .o and .tiff formats. These files are a result of measuring the sequestering ability of 8-HQA towards Co(II), Cu(II), Fe(II), Mn(II), Ni(II) and Zn(II).	Download
		UV_Vis.zip ZIP Archive - 3.3 MB - Mar 10, 2026 - 1 Download MD5: e206adff6829057ace819edfc11671d3 License: CC BY - Creative Commons Attribution 4.0 This folder contains 36 files in .csv and .tiff formats. These files are a result of spectrophotometric titrations of 8-HQA with Cu(II), Mn(II), Ni(II) and Zn(II), in KCl at I = 0.2 mol dm-3 and T = 298.2K.	Download

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