Extracting Structural Information from Physicochemical Property Measurements Using Machine Learning─A New Approach for Structure Elucidation in Non-targeted Analysis.

Non-targeted analysis (NTA) has made critical contributions in the fields of environmental chemistry and environmental health. One critical bottleneck is the lack of available analytical standards for most chemicals in the environment. Our study aims to explore a novel approach that integrates measurements of equilibrium partition ratios between organic solvents and water (KSW) to predictions of molecular structures. These properties can be used as a fingerprint, which with the help of a machine learning algorithm can be converted into a series of functional groups (RDKit fragments), which can be used to search chemical databases. We conducted partitioning experiments using a chemical mixture containing 185 chemicals in 10 different organic solvents and water. Both a liquid chromatography quadrupole time-of-flight mass spectrometer (LC-QTOF MS) and a LC-Orbitrap MS were used to assess the feasibility of the experimental method and the accuracy of the algorithm at predicting the correct functional groups. The two methods showed differences in log KSW with the QTOF method showing a mean absolute error (MAE) of 0.22 and the Orbitrap method 0.33. The differences also culminated into errors in the predictions of RDKit fragments with the MAE for the QTOF method being 0.23 and for the Orbitrap method being 0.31. Our approach presents a new angle in structure elucidation for NTA and showed promise in assisting with compound identification.

Aerobic degradation of tetramethyl bisphenol F (TMBPF) with activated sludge: Kinetics and biotransformation products.

This study investigated the bio-degradation kinetics of tetramethyl bisphenol F (TMBPF), a non-estrogenic alternative to bisphenol A (BPA). Batch biotransformation experiments were performed whereby samples were inoculated with activated sludge and analysed using liquid chromatography-Orbitrap-tandem mass spectrometry (LC-Orbitrap-MS) utilising two non-targeted workflows (commercial and freely available online) for biotransformation products (BTP) identification. The degradation of TMBPF followed single first-order reaction kinetics and depended on the initial concentration (ci) with faster degradation -kt = 0.16, (half-life = 4.4 days) at lower concentrations ci = 0.1 mg L-1, compared with -kt = 0.02 (half-live = 36.4 days) at ci = 10.0 mg L-1. After 18 days, only 8% of the original TMBPF remained at the lowest tested concentration (0.1 mg L-1). Twelve BTPs were identified, three of which were workflow and one condition-specific. The highest relative quantities of BTPs were observed in nutrient-mineral and mineral media after ten days, while after 14 days, 36 and 31% of TMBPF (ci = 1 mg L-1) remained in the nutrient-mineral and mineral media, respectively. Also, the kinetics of TMBPF and its BTPs were the same with and without an additional carbon source. A newly proposed biodegradation pathway for TMBPF involves cleavage of the methylene bridge, hydroxylation with further oxidation, sulphation, nitrification, nitro reduction with further oxidation, acetylation, and glycine conjugation, providing a deeper insight into the fate of TMBPF during biological wastewater treatment.

AOP-Based Transformation of Abacavir in Different Environments: Evolution Profile of Descyclopropyl-Abacavir and In Silico Toxicity Assessment of the Main Transformation Products.

This study explores the photocatalytic transformation of the antiviral drug abacavir employing different advanced oxidation processes (AOPs) such as UV/TiO2, UV/MOF/H2O2, UV/MOF/S2O82-, UV/Fe2+/H2O2, and UV/Fe2+/S2O82-. All processes appear to be effective in eliminating abacavir within a few minutes, while the evolution profile of the basic transformation product, descyclopropyl-abacavir (TP-247) was also monitored. Moreover, the implementation of the most efficient technologies towards the removal of abacavir in different matrices such as wastewater effluent and leachate was also assessed, revealing that the organic matter present or the inorganic constituents can retard the whole process. Four major transformation products were detected, and their time-evolution profiles were recorded in all studied matrices, revealing that different transformation pathways dominate in each matrix. Finally, the prediction of the toxicity of the major TPs employing ECOSAR software was conducted and showed that only hydroxylation can play a detoxification role in the treated solution.

Dose-Dependent Cytotoxicity of Polypropylene Microplastics (PP-MPs) in Two Freshwater Fishes.

The massive accumulation of plastics over the decades in the aquatic environment has led to the dispersion of plastic components in aquatic ecosystems, invading the food webs. Plastics fragmented into microplastics can be bioaccumulated by fishes via different exposure routes, causing several adverse effects. In the present study, the dose-dependent cytotoxicity of 8−10 µm polypropylene microplastics (PP-MPs), at concentrations of 1 mg/g (low dose) and 10 mg/g dry food (high dose), was evaluated in the liver and gill tissues of two fish species, the zebrafish (Danio rerio) and the freshwater perch (Perca fluviatilis). According to our results, the inclusion of PP-MPs in the feed of D. rerio and P. fluviatilis hampered the cellular function of the gills and hepatic cells by lipid peroxidation, DNA damage, protein ubiquitination, apoptosis, autophagy, and changes in metabolite concentration, providing evidence that the toxicity of PP-MPs is dose dependent. With regard to the individual assays tested in the present study, the biggest impact was observed in DNA damage, which exhibited a maximum increase of 18.34-fold in the liver of D. rerio. The sensitivity of the two fish species studied differed, while no clear tissue specificity in both fish species was observed. The metabolome of both tissues was altered in both treatments, while tryptophan and nicotinic acid exhibited the greatest decrease among all metabolites in all treatments in comparison to the control. The battery of biomarkers used in the present study as well as metabolomic changes could be suggested as early-warning signals for the assessment of the aquatic environment quality against MPs. In addition, our results contribute to the elucidation of the mechanism induced by nanomaterials on tissues of aquatic organisms, since comprehending the magnitude of their impact on aquatic ecosystems is of great importance.

Methanol Oxidation at Platinum Coated Black Titania Nanotubes and Titanium Felt Electrodes.

Optimized Pt-based methanol oxidation reaction (MOR) anodes are essential for commercial direct methanol fuel cells (DMFCs) and methanol electrolyzers for hydrogen production. High surface area Ti supports are known to increase Pt catalytic activity and utilization. Pt has been deposited on black titania nanotubes (bTNTs), Ti felts and, for comparison, Ti foils by a galvanic deposition process, whereby Pt(IV) from a chloroplatinate solution is spontaneously reduced to metallic Pt (at 65 °C) onto chemically reduced (by CaH2) TNTs (resulting in bTNTs), chemically etched (HCl + NaF) Ti felts and grinded Ti foils. All Pt/Ti-based electrodes prepared by this method showed enhanced intrinsic catalytic activity towards MOR when compared to Pt and other Pt/Ti-based catalysts. The very high/high mass specific activity of Pt/bTNTs (ca 700 mA mgPt-1 at the voltammetric peak of 5 mV s-1 in 0.5 M MeOH) and of Pt/Ti-felt (ca 60 mA mgPt-1, accordingly) make these electrodes good candidates for MOR anodes and/or reactive Gas Diffusion Layer Electrodes (GDLEs) in DMFCs and/or methanol electrolysis cells.

Incorporation of Metal-Based Nanoadditives into the PLA Matrix: Effect of Surface Properties on Antibacterial Activity and Mechanical Performance of PLA Nanoadditive Films.

In this work, the modification process of poly(lactic acid) (PLA) with metal-based nanoparticle (NPs) additives (Ag, ZnO, TiO2) at different loading (0.5, 1.0, and 2.5 wt%) and by melt-mix extrusion method followed by film formation as one of the advantageous techniques for industrial application have been investigated. PLA nanoparticle composite films (PLA-NPs) of PLA-Ag, PLA-ZnO, PLA-TiO2 were fabricated, allowing convenient dispersion of NPs within the PLA matrix to further pursue the challenge of investigating the surface properties of PLA-NPs reinforced plastics (as films) for the final functional properties, such as antimicrobial activity and surface mechanical properties. The main objective was to clarify how the addition of NPs to the PLA during the melt extrusion process affects the chemistry, morphology, and wettability of the surface and its further influence on the antibacterial efficiency and mechanical properties of the PLA-NPs. Therefore, the effect of Ag, ZnO, and TiO2 NPs incorporation on the morphology (SEM), elemental mapping analysis (SEM-EDX), roughness, surface free energy (SFE) of PLA-NPs measured by goniometry and calculated by OWRK (Owens, Wendt, Rabel, and Kaelble) model was evaluated and correlated with the final functional properties such as antimicrobial activity and surface mechanical properties. The developed PLA-metal-based nanocomposites, with improved mechanical and antimicrobial surface properties, could be used as sustainable and biodegradable materials, offering desirable multifunctionalities not only for food packaging but also for cosmetics and hygiene products, as well as for broader plastic products where antimicrobial activity is desirable.

Stability, biological treatment and UV photolysis of 18 bisphenols under laboratory conditions.

The limited knowledge on the stability, removal, and the fate of bisphenol A analogues in the aqueous environment led us to assess the removal by hydrolysis, adsorption, biological treatment and UV photolysis of eighteen common bisphenol compounds (BPs). Hydrolysis of BPs does not occur. The main factor affecting their stability in wastewater samples is storage time, and safe storage conditions were found to be -20 °C or 4 °C for up to four weeks. The results also revealed no significant reduction in the levels of BPs standards when stored in either methanol or ultrapure water. BPE was found to be the most stable, followed by BPF isomers, BPS and BPF, while BP26DM was the least stable and BPM, BPPH, BPP, BPBP and BPFL were quickly adsorbed. For most BPs, the removal efficiency of biological treatment was >85%, and there was no difference between the suspended activated sludge and moving bed bioreactors. Different adsorption affinities of the BPs to biomass were observed and reflect the differences in their Kow. In terms of degradability, direct UV photolysis in water produced three groups of BPs: (A) highly removable (RE > 94%), (B) moderately removable (RE 50-80%) and (C) poorly removable (RE 25-45%). In nearly all cases degradation followed pseudo-first-order kinetics.

Biobased Poly(ethylene furanoate) Polyester/TiO2 Supported Nanocomposites as Effective Photocatalysts for Anti-inflammatory/Analgesic Drugs.

In the present study, polymer supported nanocomposites, consisting of bio-based poly(ethylene furanoate) polyester and TiO2 nanoparticles, were prepared and evaluated as effective photocatalysts for anti-inflammatory/analgesic drug removal. Nanocomposites were prepared by the solvent evaporation method containing 5, 10, 15, and 20 wt% TiO2 and characterized using Fourier Transform Infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), wide-angle X-ray diffraction (WAXD), thermogravimetric analysis (TGA), and scanning electron microscopy (SEM). Thin films of them have been prepared by the melt press and optimization of the photocatalytic procedure was conducted for the most efficient synthesized photocatalyst. Finally, mineralization was evaluated by means of Total organic carbon (TOC) reduction and ion release, while the transformation products (TPs) generated during the photocatalytic procedure were identified by high-resolution mass spectrometry.

Evaluation of an alternative method for wastewater treatment containing pesticides using solar photocatalytic oxidation and constructed wetlands.

The present study proposes an integrated system based on the synergetic action of solar photocatalytic oxidation with surface flow constructed wetlands for the purification of wastewater contaminated with pesticides. Experiments were conducted at pilot scale using simulated wastewater containing the herbicide clopyralid. Three photocatalytic methods under solar light were investigated: the photo-Fenton and the ferrioxalate reagent as well as the combination of photo-Fenton with TiO2 P25, which all led to similar mineralization rates. The subsequent treatment in constructed wetlands resulted in further decrease of DOC and inorganic ions concentrations, especially of NO3-. Clopyralid was absent in the outlet of the wetlands, while the concentration of the detected intermediates was remarkably low. These findings are in good agreement with the results of phytotoxicity of the wastewater, after treatment with the ferrioxalate/wetlands process, which was significantly reduced. Thus, this integrated system based on solar photocatalysis and constructed wetlands has the potential to effectively detoxify wastewater containing pesticides, producing a purified effluent which could be exploited for reuse applications.

Poly(itaconic acid)-grafted chitosan adsorbents with different cross-linking for Pb(II) and Cd(II) uptake.

Two novel chitosan (CS) adsorbents were prepared in powder form, after modification with the grafting of itaconic acid (CS-g-IA) and cross-linking with either glutaraldehyde (CS-g-IA(G)) or epichlorohydrin (CS-g-IA(E)). Their adsorption properties were evaluated in batch experiments for Cd(II) or Pb(II) uptake. Characterization techniques were applied to the prepared adsorbents as swelling experiments, TGA, SEM, XRD, and FTIR. Adsorption mechanisms were suggested for different pH conditions. Various adsorption parameters were determined as the effect of pH, contact time, and temperature. The maximum adsorption capacities for Cd(II) uptake were 405 and 331 mg/g for CS-g-IA(G) and CS-g-IA(E), respectively, revealing the capacity enhancement after grafting (124 and 92 mg/g were the respective values before grafting, respectively). A similar grafting effect was observed for Pb(II) uptake, proving its adsorption effectiveness on the CS backbone. The reuse of adsorbents was tested with 20 adsorption-desorption cycles.

Unravelling psychoactive substances and their metabolites and transformation products: High-Resolution Mass Spectrometry approaches for comprehensive target and suspect screening in wastewater.

Untangling the consumption rates of psychiatric drugs and their metabolites/ transformation products-(TPs) through wastewater gains attention lately. However, the potential environmental impact caused by their release remains ambiguous. As it follows, the monitoring of this class of pharmaceuticals as well as the evaluation of their potential toxicity is a matter of high concern. In the light of the above, here, wastewater samples, were collected in a 1-year and a half sampling campaign (2020-2021) and were further subjected to solid phase extraction. A Q Exactive Focus Orbitrap mass analyzer was employed for the analysis of the samples. For the data curation, except of the monitoring of targets, a comprehensive suspect screening workflow was developed and slightly optimized based on a lab made HRMS database for the investigation of legally or illegally prescribed psychiatric drugs and their relevant metabolites/TPs in influents and effluents. Carbamazepine and amisulpride were quantified at the highest mean concentrations 243 and 225 ng/L respectively, in influents. In effluents, the highest mean concentrations were calculated for carbamazepine (180 ng/L) and venlafaxine (117 ng/L). The implementation of suspect screening approach enhanced the comprehensiveness of analysis by detecting 29 compounds not included in the target list. O-Desmethylvenlafaxine was the predominant metabolite in influents presenting a mean concentration equal to 87 ng/L while the same pattern was also noticed in effluents where the mean concentration was up to 91 ng/L. From the group of suspect compounds for which no analytical standards were available, the predominant compounds with detection frequency 100 % were norephedrine and codeine in influents while in effluents, oxazepam was detected in 81 % of the analyzed samples. Finally, in silico and mathematical tools were employed for the assessment of the risk posed to environmental systems. Most of the detected compounds present high risk in all trophic levels.

Synthesis and evaluation of a chitosan nanomaterial as efficient sorbent for determination of fungicide residues in waters and wine by liquid chromatography high resolution mass spectrometry.

In the present study a novel, cost-effective, environmentally friendly, and efficient analytical method was developed to analyze fungicide residues in water and wine. The method relies on the application of a newly developed sorbent nanomaterial named Nano-Cs-NAT, synthesized by modifying chitosan, a naturally occurring, low-cost polysaccharide, through grafting with two acrylic monomers and a cross-linker. Nano-Cs-NAT was introduced as analytical sorbent for Dispersive Micro Solid Phase Extraction (D-µ-SPE) before Liquid Chromatography-Orbitrap High-Resolution Mass Spectrometry (LC-Orbitrap HRMS) analysis of twelve fungicides commonly used in viticulture (among the others, triazoles, strobilurines and N-substituted imidazoles). Characterization of the sorbent was conducted, confirming the successful acrylation of chitosan. A multivariate approach was employed to optimize D-µ-SPE extraction parameters. The material was found to be highly effective in simultaneously purifying and concentrating the target analytes, enhancing overall analytical efficiency and sensitivity. The Nano-Cs-NAT-D-µ-SPE-LC-Orbitrap-HRMS method was thoroughly validated, exhibiting good recoveries (72-104%), reproducibility (average RSD ≤ 6%) and repeatability (average RSD ≤ 7%). It also achieved low limits of detection (LOD) in river water (average LOD of 0.04 µg L-1) and wine (average LOD of 0.72 µg kg-1), highlighting its potential for routine fungicide residue analysis. This developed method addresses environmental and food safety concerns by providing an efficient solution for detecting fungicide residues in waters and wine.

Genotoxicity and metabolic changes induced via ingestion of virgin and UV-aged polyethylene microplastics by the freshwater fish Perca fluviatilis.

The present study aims to compare and assess the toxicity induced by aged (irradiated with ultraviolet radiation for 120 days) polyethylene microplastics (PE-MPs) in comparison to virgin (non-irradiated) ones, after feeding the freshwater fish Perca fluviatilis. To this end, MPs mediated genotoxicity was assessed by the investigation of micronucleus nuclear abnormalities frequency in fish blood, and the degree of DNA damage in the liver and muscle tissues, while metabolic alterations were also recorded in both tissues. Results showed that both virgin and aged PE-MPs induced signaling pathways leading to DNA damage and nuclear abnormalities, as well as metabolites changes in all tissues studied. Metabolic changes revealed that the metabolism of nucleic acids, energy, amino acids, and neurotransmitters was more disrupted in the liver and by aged PE-MPs compared to muscles. Fish fed with aged PE-MPs exhibited greater DNA damage, while blood cells of fish fed with virgin PE-MPs seemed to be more vulnerable to nuclear abnormalities in relation to those fed with aged PE-MPs. Moreover, aged PE-MPs induced more acute overall effects on the metabolic profiles of fish tissues, and initiated stronger stress responses, inflammation, and cellular damages in fish tissues in relation to virgin ones. Characterization of both virgin and aged MPs revealed that the latter exhibited lower crystallinity and melting point, more irregular shapes and higher moiety of oxygen and carbonyl groups, which could be attributed for their observed higher toxicity. The research outcomes provide significant insights for advancing toxicological investigations in this field.

New insights into the size-independent bioactive potential of pristine and UV-B aged polyethylene microplastics.

The present study investigates the morphological, physicochemical, and structural changes occurred by the UV-B aging process of low-density polyethylene microplastics (LDPE MPs), as well as the bioactive potential of both pristine and UVaged MPs towards healthy peripheral blood lymphocytes. Specifically, LDPE MPs (100-180 µm) prepared by mechanical milling of LDPE pellets, were UV-B irradiated for 120 days (wavelength 280 nm; temperature 25 °C; relative humidity 50 %) and further examined for alterations in their particle size and surface, their functional groups, thermal stability, and crystallinity (by means of SEM, FTIR spectroscopy, XRD patterns, and TGA measurements, respectively). In parallel, isolated human peripheral blood lymphocytes were treated with different concentrations (25-500 µg mL-1) of either pristine or aged MPs (UVfree and UV120d LDPE MPs) for assessing the cytogenotoxic (by means of trypan blue exclusion test and the cytokinesis-block micronucleus assay using cytochalasin-B) and oxidative effects (using the DCFH-DA staining) in both cases. According to the results, UVfree and UV120d-LDPE MPs, with a size ranging from 100 to 180 µm, can differentially promote cytogenotoxic and oxidative alterations in human lymphocytes. In fact, UVfree LDPE MPs not being able to be internalized by cells due to their size, could indirectly promote the onset of mild oxidative and cytogenotoxic damage in human peripheral lymphocytes, via a dose-dependent but size-independent manner. The latter is more profound in case of the irregular-shaped UV120d-LDPE MPs, bearing improved dispersibility and sharp edges (by means of cracks and holes), as well as oxygen-containing and carbonyl groups. To our knowledge, the present findings provide new data regarding the bioactive behavior of pristine and UV-B aged LDPE MPs, at least in the in vitro biological model tested, thus giving new evidence for their size-independent and/or indirect mode of action.

Fabrication of Poly(ethylene furanoate)/Silver and Titanium Dioxide Nanocomposites with Improved Thermal and Antimicrobial Properties.

Poly(ethylene furanoate) (PEF)-based nanocomposites were fabricated with silver (Ag) and titanium dioxide (TiO2) nanoparticles by the in-situ polymerization method. The importance of this research work is to extend the usage of PEF-based nanocomposites with improved material properties. The PEF-Ag and PEF-TiO2 nanocomposites showed a significant improvement in color concentration, as determined by the color colorimeter. Scanning electron microscopy (SEM) photographs revealed the appearance of small aggregates on the surface of nanocomposites. According to crystallinity investigations, neat PEF and nanocomposites exhibit crystalline fraction between 0-6%, whereas annealed samples showed a degree of crystallinity value above 25%. Combining the structural and molecular dynamics observations from broadband dielectric spectroscopy (BDS) measurements found strong interactions between polymer chains and nanoparticles. Contact angle results exhibited a decrease in the wetting angle of nanocomposites compared to neat PEF. Finally, antimicrobial studies have been conducted, reporting a significant rise in inhibition of over 15% for both nanocomposite films against gram-positive and gram-negative bacteria. From the overall results, the synthesized PEF-based nanocomposites with enhanced thermal and antimicrobial properties may be optimized and utilized for the secondary packaging (unintended food-contact) materials.

Exploring patterns of antibiotics during and after COVID-19 pandemic in wastewaters of northern Greece: Potential adverse effects on aquatic environment.

Antibiotics, recognized as Emerging Contaminants (ECs), have raised concerns due to their pervasive presence in wastewater treatment plants (WWTPs) and subsequent release into aquatic environments, posing potential ecological risks and contributing to the development of antibiotic-resistant genes. The COVID-19 pandemic prompted an unprecedented surge in antibiotic consumption, necessitating a comprehensive assessment of its impact on antibiotic levels in wastewater. In this light, a four-year monitoring study (2020-2023) was conducted in a WWTP located in the Northern Greece (Thessaloniki), employing High-Resolution Mass Spectrometry (HRMS) technology to monitor twenty antibiotics, during distinct phases pre-, during, and post-COVID-19. Our findings revealed that macrolides and fluoroquinolones were among the most often detected categories during the sampling period. Among the compounds detected, azithromycin and clarithromycin showed the most significant increases during the pandemic, doubling their average concentrations. This establishes a clear correlation between the rise in their concentrations and the incidence of COVID-19 cases. A general downward trend after 2021 was attributed to the new restrictions posed in Greece during this year, regarding the liberal prescription of antibiotics. Seasonal variation revealed a minute augmentation of antibiotics' use during the months that infections are increased. Additionally, the study highlights the ecological risks associated with elevated antibiotic presence and emphasizes the need for continued monitoring and regulatory measures to mitigate potential ecological repercussions. These findings contribute to our understanding of the complex interplay between antibiotic consumption, environmental presence, and the COVID-19 pandemic's impact on antibiotic pollution in WWTPs.

Does climbazole instigate a threat in the environment as persistent, mobile and toxic compound? Unveiling the occurrence and potential ecological risks of its phototransformation products in the water cycle.

Persistent, mobile, and toxic chemicals (PMT), such as the antimycotic climbazole-(CBZ), proliferate in water cycle and imperil drinking water quality, sparking off research about their environmental fate. Unlike the parent compound, its transformation products-(TPs) are scarcely investigated, much less as PMTs. To this end, phototransformation of CBZ was investigated. A novel suspect-screening workflow was developed and optimized by cross-comparing the results of the identified photo-TPs against literature data to create an enhanced HRMS-database for environmental investigations of CBZ/TPs in the water cycle. In total, 24 TPs were identified, 14 of which are reported for the first time. Isomerism, dechlorination, hydroxylation, and cleavage of the ether or C-N bond are suggested as the main transformation routes. A screening of CBZ/TPs was conducted in wastewater, leachates, surface, and groundwater, revealing a maximum concentration of 464.8 ng/L in groundwater. In silico and in vitro methods were used for toxicity assessment, indicating toxicity for CBZ and some TPs. Seemingly, CBZ is rightly considered as PMT, and a higher potential to occur in surface or groundwater than non-PM chemicals appears. Likewise, the occurrence of TPs due to PMT properties or emission patterns was evaluated.

Membranes Coated with Graphene-Based Materials: A Review.

Graphene is a popular material with outstanding properties due to its single layer. Graphene and its oxide have been put to the test as nano-sized building components for separation membranes with distinctive structures and adjustable physicochemical attributes. Graphene-based membranes have exhibited excellent water and gas purification abilities, which have garnered the spotlight over the past decade. This work aims to examine the most recent science and engineering cutting-edge advances of graphene-based membranes in regard to design, production and use. Additional effort will be directed towards the breakthroughs in synthesizing graphene and its composites to create various forms of membranes, such as nanoporous layers, laminates and graphene-based compounds. Their efficiency in separating and decontaminating water via different techniques such as cross-linking, layer by layer and coating will also be explored. This review intends to offer comprehensive, up-to-date information that will be useful to scientists of multiple disciplines interested in graphene-based membranes.

Photo-assisted transformation of furosemide: Exploring transformation pathways, structure database and suspect and non-target workflows for comprehensive screening of unknown transformation products in wastewaters and landfill leachates.

In recent years, transformation products-(TPs) of pharmaceuticals in the environment have received considerable attention. In this context, here, a customized overview of transformation of Furosemide-(FRS) in aqueous matrices treated by photo-oxidation is provided as a proof of concept. Hence, the primary goal of the study was to display an integrated strategy by combining the target (parent-molecule) and suspect screening-(SS) approaches (TPs) in order to build an in-house High-Resolution mass spectrometry (HRMS) database able to provide reference information (chromatographic/spectral) for environmental investigations in complex matrices (wastewaters/landfill leachates). Data analysis was performed by optimizing a SS workflow. Additional confirmation for the proposed structural elucidation was provided by correlating retention time to the proposed structure employing three prediction models. This approach was applied for the tentative identification of 35 TPs of FRS, 28 of which are reported herein for the first time. Finally, SS and non-target analysis (NTA) have been successfully applied for retrospective screening of FRS and its TPs in real samples. The findings demonstrated that SS allows the proper identification of TPs of FRS in complex matrices proving its outstanding importance compared to NTA. In total, six TPs were identified by SS with potential ecotoxicological implications for two of them according to in silico risk assessment.

Endocrine disrupting compounds in the baby's world - A harmful environment to the health of babies.

Globally, there has been a significant increase in awareness of the adverse effects of chemicals with known or suspected endocrine-acting properties on human health. Human exposure to endocrine disrupting compounds (EDCs) mainly occurs by ingestion and to some extent by inhalation and dermal uptake. Although it is difficult to assess the full impact of human exposure to EDCs, it is well known that timing of exposure is of importance and therefore infants are more vulnerable to EDCs and are at greater risk compared to adults. In this regard, infant safety and assessment of associations between prenatal exposure to EDCs and growth during infancy and childhood has been received considerable attention in the last years. Hence, the purpose of this review is to provide a current update on the evidence from biomonitoring studies on the exposure of infants to EDCs and a comprehensive view of the uptake, the mechanisms of action and biotransformation in baby/human body. Analytical methods used and concentration levels of EDCs in different biological matrices (e.g., placenta, cord plasma, amniotic fluid, breast milk, urine, and blood of pregnant women) are also discussed. Finally, key issues and recommendations were provided to avoid hazardous exposure to these chemicals, taking into account family and lifestyle factors related to this exposure.