Understanding Synthesis Parameters for Thionation of Phosphonates Associated with the Chemical Weapons Convention through Principal Component Analysis

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F24%3A50022156" target="_blank" >RIV/62690094:18470/24:50022156 - isvavai.cz</a>

Výsledek na webu

<a href="https://jbcs.sbq.org.br/pdf/2023-0373SR" target="_blank" >https://jbcs.sbq.org.br/pdf/2023-0373SR</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.21577/0103-5053.20240050" target="_blank" >10.21577/0103-5053.20240050</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Understanding Synthesis Parameters for Thionation of Phosphonates Associated with the Chemical Weapons Convention through Principal Component Analysis

Popis výsledku v původním jazyce

Thiophosphonates, a class of the organophosphate compounds, are of pharmaceutical and agricultural significance. Albeit their broad scope for peaceful uses, they may also be precursors and markers to toxic chemicals, such as the nerve agent VX and other V-series agents, leading to their inclusion into the Annex on Chemicals of the Chemical Weapons Convention (CWC). Considering that they are related to chemical warfare agents and the position of our laboratory as an Organization for the Prohibition of Chemical Weapons (OPCW) Designated Laboratory for analysis of authentic environmental samples, this study aims to contribute to the understanding of the synthesis of thiophosphonates through O , O &apos;-diethyl methylphosphonate conversion to O , O &apos;-diethyl methylphosphonothioate using Lawesson&apos;s reagent, exploring different conditions previously reported by the literature, in order to further build a compound library for CWC verification purposes. Synthesis of the compounds has been carried out in sealed, pressure tubes, adding novelty to the present study. Reactions were followed by gas chromatography and 31 P nuclear magnetic resonance, and principal component analysis was employed to understand the intricate factors influencing thiophosphonate synthesis yield as duration, temperature and solvent. The research aims to reinforce or challenge existing scientific knowledge, providing insights into parameters related to phosphonate thionation using Lawesson&apos;s reagent, contributing to a deeper understanding of this chemical reaction.

Název v anglickém jazyce

Understanding Synthesis Parameters for Thionation of Phosphonates Associated with the Chemical Weapons Convention through Principal Component Analysis

Popis výsledku anglicky

Thiophosphonates, a class of the organophosphate compounds, are of pharmaceutical and agricultural significance. Albeit their broad scope for peaceful uses, they may also be precursors and markers to toxic chemicals, such as the nerve agent VX and other V-series agents, leading to their inclusion into the Annex on Chemicals of the Chemical Weapons Convention (CWC). Considering that they are related to chemical warfare agents and the position of our laboratory as an Organization for the Prohibition of Chemical Weapons (OPCW) Designated Laboratory for analysis of authentic environmental samples, this study aims to contribute to the understanding of the synthesis of thiophosphonates through O , O &apos;-diethyl methylphosphonate conversion to O , O &apos;-diethyl methylphosphonothioate using Lawesson&apos;s reagent, exploring different conditions previously reported by the literature, in order to further build a compound library for CWC verification purposes. Synthesis of the compounds has been carried out in sealed, pressure tubes, adding novelty to the present study. Reactions were followed by gas chromatography and 31 P nuclear magnetic resonance, and principal component analysis was employed to understand the intricate factors influencing thiophosphonate synthesis yield as duration, temperature and solvent. The research aims to reinforce or challenge existing scientific knowledge, providing insights into parameters related to phosphonate thionation using Lawesson&apos;s reagent, contributing to a deeper understanding of this chemical reaction.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30108 - Toxicology

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of the Brazilian chemical society

ISSN

0103-5053

e-ISSN

1678-4790

Svazek periodika

35

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

BR - Brazilská federativní republika

Počet stran výsledku

10

Strana od-do

"Article Number: e20240050"

Kód UT WoS článku

001221979100001

EID výsledku v databázi Scopus

2-s2.0-85191094026