Suspect screening and non-target strategies to evaluate the occurrence of contaminants of emerging concern in environmental and food samples

Abstract

In the current scenario, the use of chemical compounds in industry, agriculture, and daily activities has been gradually increasing. Human exposure to these compounds can occur through various pathways, such as consuming foods containing additives, preservatives, and other products used during production. Concerns about the occurrence of these compounds in the environment and in food are directly related to public health, as many of these substances and their metabolites can persist in samples for long periods, potentially causing physiological problems or even diseases. Considering the mentioned factors, it is necessary to develop studies aimed at monitoring these compounds in environmental samples, food, and biological fluids in order to assess the risk and ecotoxicology associated with these elements. With advances in software development, algorithms, and database creation, coupled with efficient data processing, new approaches have emerged that provide more relevant information on the presence of these compounds in the mentioned samples. This progress includes improvements in computational tools and the creation of extensive mass spectrometry (MS) databases. From this, different forms of analysis can be performed, such as: target (pre-selected compounds for quantification), suspect screening (identification of possible compounds in the sample, without quantification method), and non-target screening (search for new compounds or markers). Thus, this project will adopt innovative approaches, employing MRM-Profiling as a quick and simple technique for suspect screening of chemical compounds, using mass spectrometry. This technique offers significant advantages, as the sample is inserted by direct infusion, eliminating the need for chromatographic separations before analysis, which reduces matrix effects and possible interferences. The experiments are conducted in three distinct phases, namely discovery, screening, and confirmation. In the first stage, the main MRM transitions, precursor ions (Prec), and neutral loss (NL) are selected from a database. In this stage, preliminary information about the functional groups present in the sample is provided. The specific MRMs selected, based on criteria such as absolute and relative intensity of the data obtained by MS/MS in the previous phase, are directed to the second stage, called screening, where they undergo further processing for a more detailed analysis, excluding MRMs that are not of interest for the analyses. The final phase, confirmation or identification, can be carried out through optimized and validated target methods, using liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). This project represents an innovation in the current national scenario, with literature surveys indicating a growing trend of the MRM-profiling tool, which is still under development, especially in environmental samples, food, and bodily fluids. Additionally, efforts are being made to obtain information about the main chemical compounds present in the samples and quantify the analytes through simple, fast, and automatable analyses, aiming to minimize environmental impact. (AU)