Identification of substances migrating from plastic baby bottles using a combination of low‐resolution and high‐resolution mass spectrometric analysers coupled to gas and liquid chromatography

Onghena, Matthias; Hoeck, Els Van; Loco, Joris Van; Ibáñez, María; Cherta, Laura; Portolés, Tania; Pitarch, Elena; Hernández, Félix; Lemière, Filip

doi:10.1002/jms.3644

Cited by 36 publications

(22 citation statements)

References 36 publications

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“…K el , elimination rate constant; F, bioavailability; Tmax, time to maximum concentration. (Simoneau et al, 2012) and (Onghena et al, 2014(Onghena et al, , 2015 Genotoxic BBB, blood brain barrier; P-gp, P glycoprotein; HIA, human intestinal absorption; MDCK, madin Darby canine kidney cell line; PPB, plasma protein binding; GI absorption, gastrointestinal absorption; TPSA, topological polar surface area; LogP, octanol-water partition coefficient; LogD, octanol-water distribution coefficient; logS, aqeous solubility; F, Bioavailability; hERG, human ether-a-go-go related gene block; PAINS, pan-assay interference structures; LC50, median lethal concentration; LD50, median lethal dose; RO5, rule of five.…”

Section: Deficiencies In Current In Silico Methodsmentioning

confidence: 99%

Computational Approaches in Preclinical Studies on Drug Discovery and Development

Zhou

et al. 2020

Front. Chem.

210

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Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of drug development in the costly late stage, it has been widely recognized that drug ADMET properties should be considered as early as possible to reduce failure rates in the clinical phase of drug discovery. Concurrently, drug recalls have become increasingly common in recent years, prompting pharmaceutical companies to increase attention toward the safety evaluation of preclinical drugs. In vitro and in vivo drug evaluation techniques are currently more mature in preclinical applications, but these technologies are costly. In recent years, with the rapid development of computer science, in silico technology has been widely used to evaluate the relevant properties of drugs in the preclinical stage and has produced many software programs and in silico models, further promoting the study of ADMET in vitro. In this review, we first introduce the two ADMET prediction categories (molecular modeling and data modeling). Then, we perform a systematic classification and description of the databases and software commonly used for ADMET prediction. We focus on some widely studied ADMT properties as well as PBPK simulation, and we list some applications that are related to the prediction categories and web tools. Finally, we discuss challenges and limitations in the preclinical area and propose some suggestions and prospects for the future.

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Section: Deficiencies In Current In Silico Methodsmentioning

confidence: 99%

Computational Approaches in Preclinical Studies on Drug Discovery and Development

Zhou

et al. 2020

Front. Chem.

210

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“…GC-TOF MS or GC-QqTOF MS was primarily applied for studying human exposures to persistent organic chemicals (Hernández et al, 2009b, Kazda et al, 2004, Focant et al, 2004, Megson et al, 2015, Fan et al, 2014). Trends in the GC-HRMS applications were reviewed recently ((Hernández et al, 2011a, Hernández et al, 2012)), and applied to metabolites in human and rat urine (Mardal et al, 2016) and environmental chemicals in food (Portolés et al, 2014b, Nácher-Mestre et al, 2014), water (Nácher-Mestre et al, 2011, Portolés et al, 2014a) and packaging material (Onghena et al, 2015, Cherta et al, 2015). These GC-HRMS approaches can be applied for studying the volatiles and non-polar chemicals space of the human exposome with sensitivity and limits of detection in the range between higher pico-molar to lower micro-molar concentrations (Smolinska et al, 2014, Macherone, 2013).…”

Section: Applications Of Time-of-flight Mass Spectrometry For Studmentioning

confidence: 99%

Trends in the application of high-resolution mass spectrometry for human biomonitoring: An analytical primer to studying the environmental chemical space of the human exposome

Andra

Austin

Patel

et al. 2017

Environment International

130

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Global profiling of xenobiotics in human matrices in an untargeted mode is gaining attention for studying the environmental chemical space of the human exposome. Defined as the study of a comprehensive inclusion of environmental influences and associated biological responses, human exposome science is currently evolving out of the metabolomics science. In analogy to the latter, the development and applications of high resolution mass spectrometry (HRMS) has shown potential and promise to greatly expand our ability to capture the broad spectrum of environmental chemicals in exposome studies. HRMS can perform both untargeted and targeted analysis because of its capability of full- and/or tandem-mass spectrum acquisition at high mass accuracy with good sensitivity. The collected data from target, suspect and non-target screening can be used not only for the identification of environmental chemical contaminants in human matrices prospectively but also retrospectively. This review covers recent trends and advances in this field. We focus on advances and applications of HRMS in human biomonitoring studies, and data acquisition and mining. The acquired insights provide stepping stones to improve understanding of the human exposome by applying HRMS, and the challenges and prospects for future research.

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“…Similar approach was applied by the same author for identification of organic compounds migrating from plastic baby bottles. However, in this case the first step was GC with EI low‐resolution MS .…”

Section: Food Analysismentioning

confidence: 99%

Recent applications of gas chromatography with high‐resolution mass spectrometry

S̆pánik¹,

Machyňáková²

2017

J of Separation Science

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Gas chromatography coupled to high-resolution mass spectrometry is a powerful analytical method that combines excellent separation power of gas chromatography with improved identification based on an accurate mass measurement. These features designate gas chromatography with high-resolution mass spectrometry as the first choice for identification and structure elucidation of unknown volatile and semivolatile organic compounds. Gas chromatography with high-resolution mass spectrometry quantitative analyses was previously focused on the determination of dioxins and related compounds using magnetic sector type analyzers, a standing requirement of many international standards. The introduction of a quadrupole high-resolution time-of-flight mass analyzer broadened interest in this method and novel applications were developed, especially for multi-target screening purposes. This review is focused on the development and the most interesting applications of gas chromatography coupled to high-resolution mass spectrometry towards analysis of environmental matrices, biological fluids, and food safety since 2010. The main attention is paid to various approaches and applications of gas chromatography coupled to high-resolution mass spectrometry for non-target screening to identify contaminants and to characterize the chemical composition of environmental, food, and biological samples. The most interesting quantitative applications, where a significant contribution of gas chromatography with high-resolution mass spectrometry over the currently used methods is expected, will be discussed as well. K E Y W O R D Saccurate mass measurement, environmental analysis, gas chromatography, high-resolution mass spectrometry, pesticide residues

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Identification of substances migrating from plastic baby bottles using a combination of low‐resolution and high‐resolution mass spectrometric analysers coupled to gas and liquid chromatography

Cited by 36 publications

References 36 publications

Computational Approaches in Preclinical Studies on Drug Discovery and Development

Computational Approaches in Preclinical Studies on Drug Discovery and Development

Trends in the application of high-resolution mass spectrometry for human biomonitoring: An analytical primer to studying the environmental chemical space of the human exposome

Recent applications of gas chromatography with high‐resolution mass spectrometry

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