QuEChERS: a simple extraction for monitoring quaternary ammonium biocide pollution in soils and antimicrobial resistance

Godfrey, A. Ruth; Townsend, Rachel; Desbrow, Claire; Felion, Celeste

doi:10.1039/d0ay01324b

Cited by 8 publications

(3 citation statements)

References 21 publications

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“…The Savitzky–Golay smoothing function with baseline correction was used. The ICIS algorithm involves a trapezoidal integration approach [ 1 , 5 , 6 , 7 , 104 ]. In order to account for the effect of the smoothing function on chemometrics, herein, we examined the same relationships, but applying baseline correction and TIA ( Figure 4 and Figures S22–S24 ).…”

Section: Resultsmentioning

confidence: 99%

“…(mL) –1 show r 2 = 0.997. Quantification of BAC-C12 and BAC-C14 yields r 2 = 0.987 and 0.983 [ 1 , 6 , 7 ]. The analysis of the peak at m / z 211.75 ± 0.15 of BAC-C12 ions in biota using the [M+H] + cation at m / z 304 ( Tables S11 and S12 and Figure 6 ) produces |r| = 0.9972 1 and 0.9841 1 when employing the equation D″ SD = f(conc.)…”

Section: Resultsmentioning

confidence: 99%

“…The main biocidal disposal route is via sewage systems and drains. The potential risk for bioaccumulation carries toxicological effects on the ecosystem [ 1 , 5 , 6 , 7 , 8 ]. The major chemical compositions of cleaning substances, including disinfectants, cosmetics, and personal care products, are surfactants [ 9 , 10 , 11 , 12 ].…”

Section: Introductionmentioning

confidence: 99%

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Stochastic Dynamic Mass Spectrometric Quantitative and Structural Analyses of Pharmaceutics and Biocides in Biota and Sewage Sludge

Ivanova

2023

IJMS

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Mass spectrometric innovations in analytical instrumentation tend to be accompanied by the development of a data-processing methodology, expecting to gain molecular-level insights into real-life objects. Qualitative and semi-quantitative methods have been replaced routinely by precise, accurate, selective, and sensitive quantitative ones. Currently, mass spectrometric 3D molecular structural methods are attractive. As an attempt to establish a reliable link between quantitative and 3D structural analyses, there has been developed an innovative formula [DSD″,tot=∑inDSD″,i=∑in2.6388.10−17×Ii2¯−Ii¯2] capable of the exact determination of the analyte amount and its 3D structure. It processed, herein, ultra-high resolution mass spectrometric variables of paracetamol, atenolol, propranolol, and benzalkonium chlorides in biota, using mussel tissue and sewage sludge. Quantum chemistry and chemometrics were also used. Results: Data on mixtures of antibiotics and surfactants in biota and the linear dynamic range of concentrations 2–80 ng.(mL)−1 and collision energy CE = 5–60 V are provided. Quantitative analysis of surfactants in biota via calibration equation ln[D″SD] = f(conc.) yields the exact parameter |r| = 0.99991, examining the peaks of BAC-C12 at m/z 212.209 ± 0.1 and 211.75 ± 0.15 for tautomers of fragmentation ions. Exact parameter |r| = 1 has been obtained, correlating the theory and experiments in determining the 3D molecular structures of ions of paracetamol at m/z 152, 158, 174, 301, and 325 in biota.

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