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Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System.

ABSTRACT: A comprehensive molecular analysis of a simple aqueous complexing system-U(VI) acetate-selected to be independently investigated by various spectroscopic (vibrational, luminescence, X-ray absorption, and nuclear magnetic resonance spectroscopy) and quantum chemical methods was achieved by an international round-robin test (RRT). Twenty laboratories from six different countries with a focus on actinide or geochemical research participated and contributed to this scientific endeavor. The outcomes of this RRT were considered on two levels of complexity: first, within each technical discipline, conformities as well as discrepancies of the results and their sources were evaluated. The raw data from the different experimental approaches were found to be generally consistent. In particular, for complex setups such as accelerator-based X-ray absorption spectroscopy, the agreement between the raw data was high. By contrast, luminescence spectroscopic data turned out to be strongly related to the chosen acquisition parameters. Second, the potentials and limitations of coupling various spectroscopic and theoretical approaches for the comprehensive study of actinide molecular complexes were assessed. Previous spectroscopic data from the literature were revised and the benchmark data on the U(VI) acetate system provided an unambiguous molecular interpretation based on the correlation of spectroscopic and theoretical results. The multimethodologic approach and the conclusions drawn address not only important aspects of actinide spectroscopy but particularly general aspects of modern molecular analytical chemistry.

SUBMITTER: Muller K

PROVIDER: S-EPMC6648335 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System.

Müller Katharina K Foerstendorf Harald H Steudtner Robin R Tsushima Satoru S Kumke Michael U MU Lefèvre Grégory G Rothe Jörg J Mason Harris H Szabó Zoltán Z Yang Ping P Adam Christian K R CKR André Rémi R Brennenstuhl Katlen K Chiorescu Ion I Cho Herman M HM Creff Gaëlle G Coppin Frédéric F Dardenne Kathy K Den Auwer Christophe C Drobot Björn B Eidner Sascha S Hess Nancy J NJ Kaden Peter P Kremleva Alena A Kretzschmar Jerome J Krüger Sven S Platts James A JA Panak Petra J PJ Polly Robert R Powell Brian A BA Rabung Thomas T Redon Roland R Reiller Pascal E PE Rösch Notker N Rossberg André A Scheinost Andreas C AC Schimmelpfennig Bernd B Schreckenbach Georg G Skerencak-Frech Andrej A Sladkov Vladimir V Solari Pier Lorenzo PL Wang Zheming Z Washton Nancy M NM Zhang Xiaobin X

ACS omega 20190503 5

A comprehensive molecular analysis of a simple aqueous complexing system-U(VI) acetate-selected to be independently investigated by various spectroscopic (vibrational, luminescence, X-ray absorption, and nuclear magnetic resonance spectroscopy) and quantum chemical methods was achieved by an international round-robin test (RRT). Twenty laboratories from six different countries with a focus on actinide or geochemical research participated and contributed to this scientific endeavor. The outcomes ...[more]

PMID: 31459906

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Project description:BackgroundHuman exposure to bisphenol A (BPA) is ubiquitous, yet there are concerns about whether BPA can be measured in human blood. This Round Robin was designed to address this concern through three goals: 1) to identify collection materials, reagents and detection apparatuses that do not contribute BPA to serum; 2) to identify sensitive and precise methods to accurately measure unconjugated BPA (uBPA) and BPA-glucuronide (BPA-G), a metabolite, in serum; and 3) to evaluate whether inadvertent hydrolysis of BPA-G occurs during sample handling and processing.MethodsFour laboratories participated in this Round Robin. Laboratories screened materials to identify BPA contamination in collection and analysis materials. Serum was spiked with concentrations of uBPA and/or BPA-G ranging from 0.09-19.5 (uBPA) and 0.5-32 (BPA-G) ng/mL. Additional samples were preserved unspiked as 'environmental' samples. Blinded samples were provided to laboratories that used LC/MSMS to simultaneously quantify uBPA and BPA-G. To determine whether inadvertent hydrolysis of BPA metabolites occurred, samples spiked with only BPA-G were analyzed for the presence of uBPA. Finally, three laboratories compared direct and indirect methods of quantifying BPA-G.ResultsWe identified collection materials and reagents that did not introduce BPA contamination. In the blinded spiked sample analysis, all laboratories were able to distinguish low from high values of uBPA and BPA-G, for the whole spiked sample range and for those samples spiked with the three lowest concentrations (0.5-3.1 ng/ml). By completion of the Round Robin, three laboratories had verified methods for the analysis of uBPA and two verified for the analysis of BPA-G (verification determined by: 4 of 5 samples within 20% of spiked concentrations). In the analysis of BPA-G only spiked samples, all laboratories reported BPA-G was the majority of BPA detected (92.2 - 100%). Finally, laboratories were more likely to be verified using direct methods than indirect ones using enzymatic hydrolysis.ConclusionsSensitive and accurate methods for the direct quantification of uBPA and BPA-G were developed in multiple laboratories and can be used for the analysis of human serum samples. BPA contamination can be controlled during sample collection and inadvertent hydrolysis of BPA conjugates can be avoided during sample handling.

Dataset Information

Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System.

Publications

Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System.

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