Ion mobility mass spectrometry (IM-MS)-derived collision cross section (CCS) values can serve as a valuable additional identification parameter within the analysis of compounds of emerging concern (CEC) in human matrices. This study introduces the first comprehensive database of DTCCSN2 values of 148 CECs and their metabolites including bisphenols, alternative plasticizers (AP), organophosphate flame retardants (OP), perfluoroalkyl chemicals (PFAS), and others. A total of 311 ions were included in the database, whereby the DTCCSN2 values for 113 compounds are reported for the first time. For 105 compounds, more than one ion is reported. Moreover, the DTCCSN2 values of several isomeric CECs and their metabolites are reported to allow a distinction between isomers. Comprehensive quality assurance guidelines were implemented in the workflow of acquiring DTCCSN2 values to ensure reproducible experimental conditions. The reliability and reproducibility of the complied database were investigated by analyzing pooled human urine spiked with 30 AP and OP metabolites at two concentration levels. For all investigated metabolites, the DTCCSN2 values measured in urine showed a percent error of <1% in comparison to database values. DTCCSN2 values of OP metabolites showed an average percent error of 0.12% (50 ng/mL in urine) and 0.15% (20 ng/mL in urine). For AP metabolites, these values were 0.10 and 0.09%, respectively. These results show that the provided database can be of great value for enhanced identification of CECs in environmental and human matrices, which can advance future suspect screening studies on CECs.

Background The NORMAN Association (https://www.norman-network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for “suspect screening” lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide. Results The NORMAN-SLE contains 99 separate suspect list collections (as of May 2022) from over 70 contributors around the world, totalling over 100,000 unique substances. The substance classes include per- and polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume substances covered under the European REACH regulation (EC: 1272/2008), priority contaminants of emerging concern (CECs) and regulatory lists from NORMAN partners. Several lists focus on transformation products (TPs) and complex features detected in the environment with various levels of provenance and structural information. Each list is available for separate download. The merged, curated collection is also available as the NORMAN Substance Database (NORMAN SusDat). Both the NORMAN-SLE and NORMAN SusDat are integrated within the NORMAN Database System (NDS). The individual NORMAN-SLE lists receive digital object identifiers (DOIs) and traceable versioning via a Zenodo community (https://zenodo.org/communities/norman-sle), with a total of > 40,000 unique views, > 50,000 unique downloads and 40 citations (May 2022). NORMAN-SLE content is progressively integrated into large open chemical databases such as PubChem (https://pubchem.ncbi.nlm.nih.gov/) and the US EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard/), enabling further access to these lists, along with the additional functionality and calculated properties these resources offer. PubChem has also integrated significant annotation content from the NORMAN-SLE, including a classification browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=101). Conclusions The NORMAN-SLE offers a specialized service for hosting suspect screening lists of relevance for the environmental community in an open, FAIR manner that allows integration with other major chemical resources. These efforts foster the exchange of information between scientists and regulators, supporting the paradigm shift to the “one substance, one assessment” approach. New submissions are welcome via the contacts provided on the NORMAN-SLE website (https://www.norman-network.com/nds/SLE/).

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Biomonitoring of biological samples arises as an effective tool to evaluate the exposure to mycotoxins in the population. Owing to the wide range of advantages, there is a growing interest in the use of non- and minimally invasive alternative sampling strategies, such as dried blood spot sampling or volumetric absorptive microsampling (VAMS). A VAMS-based multi-mycotoxin method was developed and validated for 24 different mycotoxins. Method validation was based on the Bioanalytical Method Validation Guideline of the Food and Drug Administration from the United States and for most of the studied mycotoxins, the results of the performance characteristics were in agreement with the criteria of the European Commission Decision 2002/657/EC. The recovery for the different mycotoxins was not haematocrit dependent and remained acceptable after storing the VAMS for 7 and 21 days at refrigeration temperature (4 °C) and room temperature, demonstrating that VAMS could be applied to assess mycotoxin exposure in blood in resource-limited areas, where there may be a delay between sampling and analysis. Finally, a comparison between VAMS and a procedure for liquid whole blood analysis, performed on 20 different blood samples, did not result in missed exposed cases for VAMS. Moreover, both methods detected similar levels of ochratoxin A, ochratoxin alpha, zearalenone and aflatoxin B1. Given all the benefits associated with VAMS and the developed method, VAMS sampling may serve as an alternative to conventional venous sampling to evaluate multiple mycotoxin exposure.

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