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Screening of additives in plastics with high resolution time-of-flight mass spectrometry and different ionization sources: direct probe injection (DIP)-APCI, LC-APCI, and LC-ion booster ESI.

ABSTRACT: Plastics are complex mixtures consisting of a polymer and additives with different physico-chemical properties. We developed a broad screening method to elucidate the nature of compounds present in plastics used in electrical/electronic equipment commonly found at homes (e.g., electrical adaptors, computer casings, heaters). The analysis was done by (a) solvent extraction followed by liquid chromatography coupled to high accuracy/resolution time-of-flight mass spectrometry (TOFMS) with different ionization sources or (b) direct analysis of the solid by ambient mass spectrometry high accuracy/resolution TOFMS. The different ionization methods showed different selectivity and sensitivity for the different compound classes and were complementary. A variety of antioxidants, phthalates, UV filters, and flame retardants were found in most samples. Furthermore, some recently reported impurities or degradation products derived from flame retardants were identified, such as hydroxylated triphenyl phosphate and tetrabromobisphenol A monoglycidyl ether.

SUBMITTER: Ballesteros-Gomez A

PROVIDER: S-EPMC4819935 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature

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Screening of additives in plastics with high resolution time-of-flight mass spectrometry and different ionization sources: direct probe injection (DIP)-APCI, LC-APCI, and LC-ion booster ESI.

Ballesteros-Gómez Ana A Jonkers Tim T Covaci Adrian A de Boer Jacob J

Analytical and bioanalytical chemistry 20160112 11

Plastics are complex mixtures consisting of a polymer and additives with different physico-chemical properties. We developed a broad screening method to elucidate the nature of compounds present in plastics used in electrical/electronic equipment commonly found at homes (e.g., electrical adaptors, computer casings, heaters). The analysis was done by (a) solvent extraction followed by liquid chromatography coupled to high accuracy/resolution time-of-flight mass spectrometry (TOFMS) with different ...[more]

PMID: 26758596

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Project description:Nontargeted LC/ESI/HRMS aims to detect and identify organic compounds present in the environment without prior knowledge; however, in practice no LC/ESI/HRMS method is capable of detecting all chemicals, and the scope depends on the instrumental conditions. Different experimental conditions, instruments, and methods used for sample preparation and nontargeted LC/ESI/HRMS as well as different workflows for data processing may lead to challenges in communicating the results and sharing data between laboratories as well as reduced reproducibility. One of the reasons is that only a fraction of method performance characteristics can be determined for a nontargeted analysis method due to the lack of prior information and analytical standards of the chemicals present in the sample. The limit of detection (LoD) is one of the most important performance characteristics in target analysis and directly describes the detectability of a chemical. Recently, the identification and quantification in nontargeted LC/ESI/HRMS (e.g., via predicting ionization efficiency, risk scores, and retention times) have significantly improved due to employing machine learning. In this work, we hypothesize that the predicted ionization efficiency could be used to estimate LoD and thereby enable evaluating the suitability of the LC/ESI/HRMS nontargeted method for the detection of suspected chemicals even if analytical standards are lacking. For this, 221 representative compounds were selected from the NORMAN SusDat list (S0), and LoD values were determined by using 4 complementary approaches. The LoD values were correlated to ionization efficiency values predicted with previously trained random forest regression. A robust regression was then used to estimate LoD values of unknown features detected in the nontargeted screening of wastewater samples. These estimated LoD values were used for prioritization of the unknown features. Furthermore, we present LoD values for the NORMAN SusDat list with a reversed-phase C18 LC method.

Dataset Information

Screening of additives in plastics with high resolution time-of-flight mass spectrometry and different ionization sources: direct probe injection (DIP)-APCI, LC-APCI, and LC-ion booster ESI.

Publications

Screening of additives in plastics with high resolution time-of-flight mass spectrometry and different ionization sources: direct probe injection (DIP)-APCI, LC-APCI, and LC-ion booster ESI.

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