Binding of Arsenic by Common Functional Groups: An Experimental and Quantum-Mechanical Study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F22%3A00556524" target="_blank" >RIV/68081707:_____/22:00556524 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/2076-3417/12/6/3210" target="_blank" >https://www.mdpi.com/2076-3417/12/6/3210</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/app12063210" target="_blank" >10.3390/app12063210</a>

Result language

angličtina

Original language name

Binding of Arsenic by Common Functional Groups: An Experimental and Quantum-Mechanical Study

Original language description

Arsenic is a well-known contaminant present in different environmental compartments and in human organs and tissues. Inorganic As(III) represents one of the most dangerous arsenic forms. Its toxicity is attributed to its great affinity with the thiol groups of proteins. Considering the simultaneous presence in all environmental compartments of other common functional groups, we here present a study aimed at evaluating their contribution to the As(III) complexation. As(III) interactions with four (from di- to hexa-) carboxylic acids, five (from mono- to penta-) amines, and four amino acids were evaluated via experimental methods and, in simplified systems, also by quantum-mechanical calculations. Data were analyzed also with respect to those previously reported for mixed thiol-carboxylic ligands to evaluate the contribution of each functional group (-SH,COOH, andNH2) toward the As(III) complexation. Formation constants of As(III) complex species were experimentally determined, and data were analyzed for each class of ligand. An empirical relationship was reported, taking into account the contribution of each functional group to the complexation process and allowing for a rough estimate of the stability of species in systems where As(III) and thiol, carboxylic, or amino groups are involved. Quantum-mechanical calculations allowed for the evaluation and the characterization of the main chelation reactions of As(III). The potential competitive effects of the investigated groups were evaluated using cysteine, a prototypical species possessing all the functional groups under investigation. Results confirm the higher binding capabilities of the thiol group under different circumstances, but also indicate the concrete possibility of the simultaneous binding of As(III) by the thiol and the carboxylic groups.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Applied Sciences-Basel

ISSN

2076-3417

e-ISSN

2076-3417

Volume of the periodical

12

Issue of the periodical within the volume

6

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

3210

UT code for WoS article

000775840500001

EID of the result in the Scopus database

2-s2.0-85127445065