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Search Results (353)

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Keywords = fate and distribution

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15 pages, 2255 KB  
Article
Occurrence, Distribution, and Ecological Risk Assessment of Antibiotics in Aqueous, Sediment, and Solid Waste of a Typical Island Province in China
by Ge Li, Mengqi Dong, Hongying Liu, Ling Lu, Pin Hou and Xun Pan
Water 2025, 17(19), 2846; https://doi.org/10.3390/w17192846 - 29 Sep 2025
Abstract
As one of the most important emerging contaminants, the increasing application and discharge of antibiotics have resulted in widespread public concerns due to their significant threat to various organisms, especially to human health. In this study, we collected the relevant published peer-reviewed articles [...] Read more.
As one of the most important emerging contaminants, the increasing application and discharge of antibiotics have resulted in widespread public concerns due to their significant threat to various organisms, especially to human health. In this study, we collected the relevant published peer-reviewed articles investigating the occurrence, distribution, and environmental fates of antibiotics in a typical island province in China, followed by a statistical analysis, mainly including the categories and species, the concentration levels, and the ecological risk assessment of different antibiotics in various environmental media. As for the number of types of antibiotics, we found that, in the aqueous environment, there are more types of antibiotics detected in surface water and seawater, and those in the effluent of wastewater were fewer. In addition, antibiotics occurring in surface water sediment and solid waste were also noticed, even though the number of types was relatively lower than that in water matrices. As for the concentration levels, the fluoroquinolones, sulfonamides, macrolides, and tetracyclines were usually those with higher average concentrations and wider concentration ranges than the other classes, regardless of whether they were in aqueous or solid media. The concentrations of antibiotics in effluent and solid waste were significantly higher than those in other cases. Furthermore, the risk quotient method was also performed to assess the ecological risk of different antibiotics, mainly in surface water and seawater, and the similar categories presented significantly different risks in algae, invertebrates, or fish. This study provides a systematic management of antibiotic pollution and raises concern and support for the efficient treatment and disposal of antibiotics in future works and in life. Full article
(This article belongs to the Section Water Quality and Contamination)
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16 pages, 878 KB  
Article
Intestinal Myo-Inositol Metabolism and Metabolic Effects of myo-Inositol Utilizing Anaerostipes rhamnosivorans in Mice
by Aldo Grefhorst, Antonella S Kleemann, Stefan Havik, Antonio Dario Troise, Sabrina De Pascale, Andrea Scaloni, Max Nieuwdorp and Thi Phuong Nam Bui
Int. J. Mol. Sci. 2025, 26(19), 9340; https://doi.org/10.3390/ijms26199340 - 24 Sep 2025
Viewed by 31
Abstract
The gut microbiome is strongly implicated in the development of obesity and type 2 diabetes mellitus (T2DM). A recent study demonstrated that 6-week oral supplementation of Anaerostipes rhamnosivorans (ARHAM) combined with the prebiotic myo-inositol (MI) reduced fasting glucose levels in mice. In [...] Read more.
The gut microbiome is strongly implicated in the development of obesity and type 2 diabetes mellitus (T2DM). A recent study demonstrated that 6-week oral supplementation of Anaerostipes rhamnosivorans (ARHAM) combined with the prebiotic myo-inositol (MI) reduced fasting glucose levels in mice. In the present study, we investigated the effects of a 13-week ARHAM-MI supplementation in high-fat diet-fed mice and examined the metabolic fate of MI, including its microbial conversion into short-chain fatty acids (SCFAs), using 13C-MI and stable isotope tracers in the cecum, portal vein, and peripheral blood. The results showed that the ARHAM-MI group gained less weight than the MI-only and placebo groups. Analysis of intestinal mRNA and stable isotope tracing revealed that MI is primarily absorbed in the upper gastrointestinal tract, whereas microbial conversion to SCFAs predominantly occurs in the cecum and is enhanced by ARHAM. ARHAM-MI mice also showed increased cecal Gpr43 mRNA expression, indicating enhanced SCFA-mediated signaling. Notably, SCFAs derived from MI displayed distinct distribution patterns: 13C-butyrate was detected exclusively in the cecum, 13C-propionate was present in the cecum and portal vein, whereas 13C-acetate was the only SCFA detected in peripheral blood. Collectively, ARHAM-MI co-supplementation confers modest metabolic benefits in high-fat diet-fed mice, underscoring the need to optimize the dosage and administration frequency of ARHAM-MI to enhance its therapeutic efficacy. Full article
27 pages, 2788 KB  
Review
The Role of Intracellular Lipid-Binding Proteins in Digestive System Neoplasms
by Christos Kakouratos, Adriana Fernandez Garcia, Pramod Darvin and Hemant M. Kocher
Curr. Oncol. 2025, 32(10), 531; https://doi.org/10.3390/curroncol32100531 - 24 Sep 2025
Viewed by 75
Abstract
Intracellular lipid-binding proteins (iLBPs) are key mediators of intracellular transport for fatty acids and retinoids, functioning as lipid chaperones. Beyond lipid transport, iLBPs regulate signalling pathways, gene expression, oxidative balance, and inflammation. Furthermore, they are increasingly recognised for their involvement in gastrointestinal (GI) [...] Read more.
Intracellular lipid-binding proteins (iLBPs) are key mediators of intracellular transport for fatty acids and retinoids, functioning as lipid chaperones. Beyond lipid transport, iLBPs regulate signalling pathways, gene expression, oxidative balance, and inflammation. Furthermore, they are increasingly recognised for their involvement in gastrointestinal (GI) diseases, especially in cancer. iLBPs are classified into four different subfamilies, each displaying distinct tissue distributions and ligand preferences. Functional roles are context-dependent, for instance, CRABP2 may act as either tumour suppressor or promoter, and FABP4 exhibits metabolic state dependent effects. These proteins also influence drug resistance, immune evasion, and lipid-mediated signalling. Overall, iLBPs extend beyond lipid trafficking to intersect with oncogenic pathways, influence cell fate, and affect treatment response, highlighting their potential as biomarkers and therapeutic targets in GI oncology. Full article
(This article belongs to the Section Gastrointestinal Oncology)
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17 pages, 3338 KB  
Review
An Overview of Oil Spill Modeling and Simulation for Surface and Subsurface Applications
by M. R. Riazi
J. Exp. Theor. Anal. 2025, 3(4), 29; https://doi.org/10.3390/jeta3040029 - 23 Sep 2025
Viewed by 146
Abstract
In this review paper, we briefly discuss the occurrence of oil spills and their behavior under natural sea conditions and clean-up methods, as well as their environmental and economic impacts. We discuss methodologies for oil spill modeling used to predict the fate of [...] Read more.
In this review paper, we briefly discuss the occurrence of oil spills and their behavior under natural sea conditions and clean-up methods, as well as their environmental and economic impacts. We discuss methodologies for oil spill modeling used to predict the fate of a spill under dynamic physical and chemical processes. Weathering processes such as evaporation, emulsification, spreading, dissolution, dispersion, biodegradation, and sedimentation are considered within easy-to-use modeling frameworks. We present simple models based on the principles of thermodynamics, mass transfer, and kinetics that under certain conditions can predict oil thickness, volume, area, composition, and the distribution of toxic compounds in water and air over time for various types of oil and their products. Modeling approaches for underwater oil jets, including applications related to the 2010 BP oil spill in the Gulf of Mexico, are reviewed. The influence of sea surface velocity and wind speed on oil spill mapping, spill location, oil spill trajectory over time, areas affected by light, medium, and heavy oil, and comparisons between satellite images and model predictions are demonstrated. Finally, we introduce several recently published articles on more recent oil spill incidents and the application of predictive models in different regions. We also discuss the challenges, advantages, and disadvantages of various models and offer recommendations at the end of the paper. Full article
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18 pages, 3071 KB  
Article
Elemental Composition of Magnetic Nanoparticles in Wildland–Urban Interface Fire Ashes Revealed by Single Particle-Inductively Coupled Plasma-Time-of-Flight-Mass Spectrometer
by Mahbub Alam, Austin R. J. Downey, Bo Cai and Mohammed Baalousha
Nanomaterials 2025, 15(18), 1420; https://doi.org/10.3390/nano15181420 - 15 Sep 2025
Viewed by 285
Abstract
This study investigates the elemental composition of magnetic nanoparticles (MNPs) in eleven wildland–urban interface (WUI) fire ashes, including one vegetation, six structural, and four vehicle ashes, along with three fire-impacted soil samples. The WUI fire ash samples were collected following the 2020 North [...] Read more.
This study investigates the elemental composition of magnetic nanoparticles (MNPs) in eleven wildland–urban interface (WUI) fire ashes, including one vegetation, six structural, and four vehicle ashes, along with three fire-impacted soil samples. The WUI fire ash samples were collected following the 2020 North Complex (NC) Fire and Sonoma–Lake–Napa unit (LNU) Lightning Complex Fire in California. Efficiency of magnetic separation was confirmed via Time-Domain Nuclear Magnetic Resonance (TD-NMR); the relaxometry showed that the transverse relaxation rate R2 decreased from 2.02 s−1 before separation to 0.29 s−1 after separation (ΔR2 = −1.73 s−1; −86%), due to the removal of magnetic particles. The particle number concentrations, size distributions, and elemental compositions (and ratios) of MNPs were determined using single particle-inductively coupled plasma–time-of-flight-mass spectrometry (SP-ICP-TOF-MS). The major types of nanoparticles (NPs) detected in the magnetically separated MNPs were Fe-, Ti-, Cr-, Pb-, Mn-, and Zn-bearing NPs. The iron-bearing NPs accounted for 3.2 to 83.5% of the magnetically separated MNPs, and decreased following the order vegetation ash (77.4%) > soil (63.2–69.9%) > structural (3.2–83.5%) ash. The titanium-bearing NPs accounted for 3.3 to 66.1% of the magnetically separated MNPs, and decreased following the order vehicle (14.1–66.1%) > structural (3.5–36.4%) > vegetation (3.3%) ash. The majority of the detected NPs in the fire ashes occurred in the form of multi-metal (mm) NPs, attributed to the presence of NPs as heteroaggregates and/or due to the sorption of metals on the surfaces of NPs during combustion. However, a notable fraction (3–91%) of the detected NPs occurred as single-metal (sm) NPs, particularly smFe-bearing NPs, which accounted for 48 to 91% of all the Fe-bearing particles in the magnetically separated MNPs. The elemental ratios (e.g., Al/Fe, Ti/Fe, Cr/Fe, and Zn/Fe) in the magnetically separated MNPs from structural and vehicle ashes were higher than those in the soil samples and vegetation ashes, indicating enrichment of metals in magnetically separated NPs from vehicle and structural ashes compared to vegetation ash. Overall, this study demonstrates that the MNPs generated by WUI fire ash are associated with potentially toxic elements (e.g., Cr and Zn), exacerbating the environmental and human health risks of WUI fires. This study also highlights the need for further research into the properties, environmental fate, transport, and interactions of MNPs with biological systems during and following WUI fires. Full article
(This article belongs to the Section Environmental Nanoscience and Nanotechnology)
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15 pages, 3699 KB  
Article
Multimodal Detection of Magnetically and Fluorescently Dual-Labeled Murine Macrophages After Intravenous Administration
by Anna N. Gabashvili, Sergey L. Znoyko, Anastasia V. Ryabova, Elizaveta N. Mochalova, Olga Yu. Griaznova, Tatiana A. Tortunova, Olga N. Sheveleva, Nina N. Butorina, Valeriia I. Kuziaeva, Irina V. Lyadova and Petr I. Nikitin
Molecules 2025, 30(18), 3726; https://doi.org/10.3390/molecules30183726 - 12 Sep 2025
Viewed by 308
Abstract
A variety of cells can be applied as vectors for the targeted delivery of chemotherapeutic or gene therapeutic agents to neoplasms. Macrophages are regarded as promising candidates for cell-based therapy. Accurate assessments of the efficacy and safety profiles of cell-based therapy products require [...] Read more.
A variety of cells can be applied as vectors for the targeted delivery of chemotherapeutic or gene therapeutic agents to neoplasms. Macrophages are regarded as promising candidates for cell-based therapy. Accurate assessments of the efficacy and safety profiles of cell-based therapy products require the collection of data on their biodistribution and fate. The study of living cell distribution in vivo necessitates the utilization of a combination of methodologies to obtain more precise data regarding the fate of cells after their administration into animals. In the present study, a murine RAW 264.7 cell line was engineered to express enhanced green fluorescent protein (GFP). These cells were labeled with 50 nm magnetic nanoparticles (MNPs) for non-invasive real-time monitoring in mice using the magnetic particle quantification (MPQ) technique. The combination of high sensitivity and multimodality of the approach used permitted the acquisition of comprehensive data on the biodistribution of RAW-GFP cells in mice. For the first time, non-invasive, real-time monitoring of the dynamics of MNP-loaded macrophages in the bloodstream of mice has been achieved via the MPQ technique. Following intravenous administration, the cells are rapidly eliminated from the bloodstream, with subsequent accumulation mainly in the lungs and the liver. This may impose limitations on the use of such cells for drug delivery to other regions of a living organism. Full article
(This article belongs to the Section Nanochemistry)
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25 pages, 1655 KB  
Review
Hydroxytyrosol Bioavailability: Unraveling Influencing Factors and Optimization Strategies for Dietary Supplements
by Marta Jordán, Natalia García-Acosta, José Luis Espartero, Luis Goya and Raquel Mateos
Nutrients 2025, 17(18), 2937; https://doi.org/10.3390/nu17182937 - 12 Sep 2025
Viewed by 473
Abstract
Hydroxytyrosol (HT) is a major phenolic compound in olives and extra virgin olive oil (EVOO), known for its antioxidant, anti-inflammatory, and cardiometabolic properties. The European Food Safety Authority (EFSA) has approved a health claim for the protection of LDL particles from oxidative damage [...] Read more.
Hydroxytyrosol (HT) is a major phenolic compound in olives and extra virgin olive oil (EVOO), known for its antioxidant, anti-inflammatory, and cardiometabolic properties. The European Food Safety Authority (EFSA) has approved a health claim for the protection of LDL particles from oxidative damage only when HT is consumed within EVOO, which limits its direct use in supplements or functional foods. Since its biological effects depend on absorption, distribution, metabolism, and excretion (ADME), understanding how formulation and delivery strategies influence bioavailability is essential. HT is mainly present as secoiridoid derivatives in EVOO, whereas in supplements, it often appears in its free form, potentially affecting its metabolic fate. This review summarizes human studies on HT bioavailability from EVOO, isolated supplements, and enriched foods, and examines how matrix type, chemical modifications of HT, and advanced delivery systems, such as emulsions, encapsulation, and vesicular carriers, modulate absorption and metabolism. The gut microbiota is highlighted as an emerging factor in HT biotransformation, although its role remains underexplored. Further well-designed human studies are needed to guide the development of nutraceutical formulations capable of replicating the health benefits of EVOO beyond its natural matrix. Full article
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15 pages, 1655 KB  
Article
Quantitative Prediction of Sediment–Water Partition Coefficients for Tetracycline Antibiotics in a Typical Karst Wetland
by Cong Peng, Jianhong Liang, Xiaodong Pan, Jie Zeng, Kun Ren and Jianwen Cao
Water 2025, 17(18), 2670; https://doi.org/10.3390/w17182670 - 9 Sep 2025
Viewed by 437
Abstract
The soil–water partition coefficient (Kd) of antibiotics is a critical indicator for assessing their migration potential in the environment. Currently, research on antibiotic Kd values in specific geological settings such as karst wetlands remains relatively limited. This study uniquely integrates partial least squares [...] Read more.
The soil–water partition coefficient (Kd) of antibiotics is a critical indicator for assessing their migration potential in the environment. Currently, research on antibiotic Kd values in specific geological settings such as karst wetlands remains relatively limited. This study uniquely integrates partial least squares (PLS) regression with redundancy analysis (RDA), a hybrid approach that effectively handles complex environmental datasets prone to multicollinearity. The results identified Fe3+, NO3, and PO43− in water, as well as clay content, organic matter, bulk density, and pH in sediments, as key factors influencing Kd through redundancy analysis. Using PLS, predictive models were developed for the logKd of four antibiotics: tetracycline (TC), doxycycline (DOX), chlortetracycline (CTC), and demeclocycline (DMC). The models demonstrated strong predictability with Q2cum values of 0.96, 0.93, 0.99, and 0.83, respectively, indicating excellent model convergence. These findings provide important insights into how soil and water physicochemical properties influence the distribution of antibiotics, support the prediction of antibiotic transport and fate, and contribute to the exposure and risk assessment of these emerging contaminants in aquatic ecosystems. Full article
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21 pages, 1347 KB  
Review
Food-Derived Carbon Dots: Formation, Detection, and Impact on Gut Microbiota
by Duyen H. H. Nguyen, Hassan El-Ramady, Gréta Törős, Arjun Muthu, Tamer Elsakhawy, Neama Abdalla, Walaa Alibrahem, Nihad Kharrat Helu and József Prokisch
Foods 2025, 14(17), 2980; https://doi.org/10.3390/foods14172980 - 26 Aug 2025
Viewed by 912
Abstract
Food-derived carbon dots (F-CDs) are a novel class of carbon-based nanomaterials unintentionally generated during common thermal food processing techniques, such as baking, roasting, frying, and caramelization. These nanostructures exhibit unique optical and chemical properties, including photoluminescence, high aqueous solubility, and tunable surface functionality, [...] Read more.
Food-derived carbon dots (F-CDs) are a novel class of carbon-based nanomaterials unintentionally generated during common thermal food processing techniques, such as baking, roasting, frying, and caramelization. These nanostructures exhibit unique optical and chemical properties, including photoluminescence, high aqueous solubility, and tunable surface functionality, making them increasingly relevant to both food science and biomedical research. Recent studies have highlighted their ability to interact with biological systems, particularly the gut microbiota, a critical determinant of host metabolism, immunity, and overall health. This review critically summarizes the current understanding of F-CDs, including their mechanisms of formation, analytical detection methods, and physicochemical properties. It explores their biological fate in the gastrointestinal tract, encompassing absorption, distribution, metabolism, and excretion, with a focus on their stability and cellular uptake. Special attention is given to the interaction between F-CDs and the gut microbiota, where evidence suggests both beneficial (e.g., anti-inflammatory, antioxidant) and detrimental (e.g., dysbiosis, inflammatory signaling) effects, depending on the CD type, dose, and exposure context. Additionally, this review addresses toxicological concerns, highlighting gaps in long-term safety data, standardized detection methods, and regulatory oversight. The dual role of F-CDs—as potential modulators of the microbiota and as emerging dietary nanomaterials with uncharted risks—underscores the need for further interdisciplinary research. Future efforts should aim to refine detection protocols, assess chronic exposure outcomes, and clarify structure–function relationships to enable the safe and responsible application of these nanomaterials in food and health contexts. Full article
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22 pages, 13066 KB  
Article
CFD Simulation of Aerosol and Odor Gas Transport Dynamics in Shipboard Underwater Lavatories
by Pin Li, Yongxing Chen, Shanran Wang and Yuanjin Ma
Processes 2025, 13(9), 2706; https://doi.org/10.3390/pr13092706 - 25 Aug 2025
Viewed by 478
Abstract
The underwater lavatories aboard ships are compact and suffer from inadequate ventilation, thereby increasing the likelihood of infection and odor issues. The crew will endure discomfort from the poor air quality within the lavatories, especially following prolonged travel. This study establishes a three-dimensional [...] Read more.
The underwater lavatories aboard ships are compact and suffer from inadequate ventilation, thereby increasing the likelihood of infection and odor issues. The crew will endure discomfort from the poor air quality within the lavatories, especially following prolonged travel. This study establishes a three-dimensional numerical model of an underwater lavatory unit, employing computational fluid dynamics (CFD) to assess ventilation performance and contaminant distributions. The concentration of odor gas and the fate of particles within the lavatory were evaluated for a duration of 3 min subsequent to flushing, considering two scenarios: occupants using either the toilet or the urinal. Additionally, the exhaust air volume and the layouts of the lavatory vents were optimized. The results indicate that the individual using the toilet has a lower concentration of ammonia inhalation, and both scenarios remain unaffected by odors within 60 s after flushing. In contrast to the scenario of using the toilet, the case of using the urinal poses notably fewer risks of human contact, with 65.7% of the deposited particles residing on the urinal surfaces and a mere 8.9% adhering to the manikin surfaces. Enhancing the exhaust air volume can facilitate odor removal in the urinal scenario while slightly improving odor control in the case of using the toilet. An airflow rate of 250 m3/h resulted in a 40% increase in particle deposition within the urinal and a roughly 70% decrease on the manikin during the toileting scenario. The existing ship lavatory ventilation is insufficient to manage the risk of aerosol exposure and sense of smell in the breathing zone of standing crew. The air quality within a lavatory can be significantly improved by employing upper air-supply and lower air-exhaust ventilation. Full article
(This article belongs to the Section Chemical Processes and Systems)
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25 pages, 25961 KB  
Article
Influence of Spill Pressure and Saturation on the Migration and Distribution of Diesel Oil Contaminant in Unconfined Aquifers Using Three-Dimensional Numerical Simulations
by Alessandra Feo and Fulvio Celico
Appl. Sci. 2025, 15(17), 9303; https://doi.org/10.3390/app15179303 - 24 Aug 2025
Viewed by 602
Abstract
Spilled hydrocarbons released from oil pipeline accidents can result in long-term environmental contamination and significant damage to habitats. In this regard, evaluating actions in response to vulnerability scenarios is fundamental to emergency management and groundwater integrity. To this end, understanding the trajectories and [...] Read more.
Spilled hydrocarbons released from oil pipeline accidents can result in long-term environmental contamination and significant damage to habitats. In this regard, evaluating actions in response to vulnerability scenarios is fundamental to emergency management and groundwater integrity. To this end, understanding the trajectories and their influence on the various parameters and characteristics of the contaminant’s fate through accurate numerical simulations can aid in developing a rapid remediation strategy. This paper develops a numerical model using the CactusHydro code, which is based on a high-resolution shock-capturing (HRSC) conservative method that accurately follows sharp discontinuities and temporal dynamics for a three-phase fluid flow. We analyze nine different emergency scenarios that represent the breaking of a diesel oil onshore pipeline in a porous medium. These scenarios encompass conditions such as dry season rupture, rainfall-induced saturation, and varying pipeline failure pressures. The influence of the spilled oil pressure and water saturation in the unsaturated zone is analyzed by following the saturation contour profiles of the three-phase fluid flow. We follow with the high-accuracy formation of shock fronts of the advective part of the migration. Additionally, the mass distribution of the expelled contaminant along the porous medium during the emergency is analyzed and quantified for the various scenarios. The results obtained indicate that the aquifer contamination strongly depends on the pressure outflow in the vertical flow. For a fixed pressure value, as water saturation increases, the mass of contaminant decreases, while the contamination speed increases, allowing the contaminant to reach extended areas. This study suggests that, even for LNAPLs, the distribution of leaked oil depends strongly on the spill pressure. If the pressure reaches 20 atm at the time of pipeline failure, then contamination may extend as deep as two meters below the water table. Additionally, different seasonal conditions can influence the spread of contaminants. This insight could directly inform guidelines and remediation measures for spill accidents. The CactusHydro code is a valuable tool for such applications. Full article
(This article belongs to the Section Environmental Sciences)
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13 pages, 2898 KB  
Article
Vertical Distribution Profiling of E. coli and Salinity in Tokyo Coastal Waters Following Rainfall Events Under Various Tidal Conditions
by Chomphunut Poopipattana, Manish Kumar and Hiroaki Furumai
J. Mar. Sci. Eng. 2025, 13(8), 1581; https://doi.org/10.3390/jmse13081581 - 18 Aug 2025
Viewed by 468
Abstract
Urban estuarine environments face increasing water safety risks due to microbial contamination from combined sewer overflows (CSOs), particularly during heavy rainfall events. In megacities like Tokyo, where waterfronts are widely used for recreation, such contamination poses significant public health risks. The challenge is [...] Read more.
Urban estuarine environments face increasing water safety risks due to microbial contamination from combined sewer overflows (CSOs), particularly during heavy rainfall events. In megacities like Tokyo, where waterfronts are widely used for recreation, such contamination poses significant public health risks. The challenge is compounded by the variability in both intensity and spatial distribution of rainfall across the catchment, combined with complex tidal dynamics making effective water quality management difficult. To address this challenge, we conducted a series of hydrodynamic–microbial fate simulations to examine the spatial and vertical behavior of Escherichia coli (E. coli) under different rainfall–tide conditions. Focusing on the Sumida River estuary, rainfall data from eight drainage areas were classified into six event types using cluster analysis. Two contrasting events were selected for detailed analysis: a light rainfall (G2, 15 mm over 13 h) and an intense event (G6, 272 mm over 34 h). Vertical water quality profiling was performed along an 8.5 km transect from the Kanda–Sumida River confluence to the Tokyo Bay Tunnel, illustrating E. coli and salinity. The results showed that the rainfall intensity and tidal phase at the event onset are critical in shaping both the magnitude and vertical distribution of microbial contamination. The intense event (G6) led to deep microbial intrusion (up to 6–7 m) and major salinity disruption, while the lighter event (G2) showed surface-layer confinement. Salinity gradients were more strongly affected during G6, indicating freshwater intrusion. Tidal phase also influenced transport: the flood-high condition retained E. coli, whereas ebb-low tides facilitated downstream flushing. These findings highlight the influence of rainfall intensity and tidal timing on microbial distribution and support the use of vertical profiling in estuarine water quality management. They also support the development of dynamic, event-based water quality risk assessment tools. With appropriate local calibration, the modeling framework is transferable to other urban estuarine systems to support proactive and adaptive water quality management. Full article
(This article belongs to the Special Issue Coastal Water Quality Observation and Numerical Modeling)
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15 pages, 1643 KB  
Article
Towards Building a Unified Adsorption Model for Goethite Based on Variable Crystal Face Contributions: III Carbonate Adsorption
by Mario Villalobos and América Xitlalli Cruz-Valladares
Colloids Interfaces 2025, 9(4), 51; https://doi.org/10.3390/colloids9040051 - 18 Aug 2025
Viewed by 415
Abstract
Goethite, a ubiquitous Fe(III) oxyhydroxide mineral, typically occurs in very small particle sizes whose interfacial properties critically influence the fate and transport of ionic species in natural systems. The surface site density of synthetic goethite increases with particle size, resulting in enhanced adsorption [...] Read more.
Goethite, a ubiquitous Fe(III) oxyhydroxide mineral, typically occurs in very small particle sizes whose interfacial properties critically influence the fate and transport of ionic species in natural systems. The surface site density of synthetic goethite increases with particle size, resulting in enhanced adsorption capacity per unit area. In the first two parts of this study, we modeled the adsorption of protons, nitrate, As(V), Pb(II), Zn(II), and phosphate on goethite as a function of particle size, adsorbate concentration, pH, and ionic strength, using unified parameters within the CD-MUSIC framework. Here, we extend this work to characterize the interfacial behavior of carbonate in goethite suspensions, using a comprehensive dataset generated previously under both closed and open CO2 system conditions. Carbonate oxyanions, prevalent in geochemical environments, exhibit competitive and complexation interactions with other ions and mineral surfaces. Although a bidentate bridging surface carbonate complex has been successful in previous modeling efforts on goethite, we found that the size of the carbonate moiety is too small and would require extreme octahedron bending of the goethite’s singly coordinated sites to accommodate this type of binding. Here, we propose a novel complex configuration that considers structural, physicochemical, and spectroscopic evidence. Optimal unified affinity constants and charge distribution parameters for this complex simulated all experimental data successfully, providing further validation of the CD-MUSIC model for describing relevant goethite/aqueous interfacial reactions. Full article
(This article belongs to the Special Issue Ten Years Without Nikola Kallay)
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17 pages, 2479 KB  
Article
Spectroscopic, Thermally Induced, and Theoretical Features of Neonicotinoids’ Competition for Adsorption Sites on Y Zeolite
by Bojana Nedić Vasiljević, Maja Milojević-Rakić, Maja Ranković, Anka Jevremović, Ljubiša Ignjatović, Nemanja Gavrilov, Snežana Uskoković-Marković, Aleksandra Janošević Ležaić, Hong Wang and Danica Bajuk-Bogdanović
Molecules 2025, 30(15), 3267; https://doi.org/10.3390/molecules30153267 - 4 Aug 2025
Viewed by 510
Abstract
The competitive retention of pollutants in water tables determines their environmental fate and guides routes for their removal. To distinguish the fine differences in competitive binding at zeolite adsorption centers, a group of neonicotinoid pesticides is compared, relying on theoretical (energy of adsorption, [...] Read more.
The competitive retention of pollutants in water tables determines their environmental fate and guides routes for their removal. To distinguish the fine differences in competitive binding at zeolite adsorption centers, a group of neonicotinoid pesticides is compared, relying on theoretical (energy of adsorption, orientation, charge distribution) and experimental (spectroscopic and thermogravimetric) analyses for quick, inexpensive, and reliable screening. The MOPAC/QuantumEspresso platform was used for theoretical calculation, indicating close adsorption energy values for acetamiprid and imidacloprid (−2.2 eV), with thiamethoxam having a lower binding energy of −1.7 eV. FTIR analysis confirmed hydrogen bonding, among different dipole-dipole interactions, as the dominant adsorption mechanism. Due to their comparable binding energies, when the mixture of all three pesticides is examined, comparative adsorption capacities are evident at low concentrations, owing to the excellent adsorption performance of the FAU zeotype. At higher concentrations, competition for adsorption centers occurs, with the expected thiamethoxam binding being diminished due to the lower bonding energy. The catalytic impact of zeolite on the thermal degradation of pesticides is evidenced through TG analysis, confirming the adsorption capacities found by UV/VIS and HPLC/UV measurements. Detailed analysis of spectroscopic results in conjunction with theoretical calculation, thermal profiles, and UV detection offers a comprehensive understanding of neonicotinoids’ adsorption and can help with the design of future adsorbents. Full article
(This article belongs to the Special Issue Design, Synthesis, and Application of Zeolite Materials)
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18 pages, 1268 KB  
Review
Perspectives on the Presence of Environmentally Persistent Free Radicals (EPFRs) in Ambient Particulate Matters and Their Potential Implications for Health Risk
by Senlin Lu, Jiakuan Lu, Xudong Wang, Kai Xiao, Jingying Niuhe, Xinchun Liu and Shinichi Yonemochi
Atmosphere 2025, 16(7), 876; https://doi.org/10.3390/atmos16070876 - 17 Jul 2025
Viewed by 560
Abstract
Environmental persistent free radicals (EPFRs) represent a class of long-lived, redox-active species with half lives spanning minutes to months. Emerging as critical environmental pollutants, EPFRs pose significant risks due to their persistence, potential for bioaccumulation, and adverse effects on ecosystems and human health. [...] Read more.
Environmental persistent free radicals (EPFRs) represent a class of long-lived, redox-active species with half lives spanning minutes to months. Emerging as critical environmental pollutants, EPFRs pose significant risks due to their persistence, potential for bioaccumulation, and adverse effects on ecosystems and human health. This review critically synthesizes recent advancements in understanding EPFR formation mechanisms, analytical detection methodologies, environmental distribution patterns, and toxicological impacts. While progress has been made in characterization techniques, challenges persist—particularly in overcoming limitations of electron paramagnetic resonance (EPR) spectroscopy and spin-trapping methods in complex environmental matrices. Key knowledge gaps remain, including molecular-level dynamics of EPFR formation, long-term environmental fate under varying geochemical conditions, and quantitative relationships between chronic EPFR exposure and health outcomes. Future research priorities could focus on: (1) atomic-scale mechanistic investigations using advanced computational modeling to resolve formation pathways; (2) development of next-generation detection tools to improve sensitivity and spatial resolution; and (3) integration of EPFR data into region-specific air-quality indices to enhance risk assessment and inform mitigation strategies. Addressing these gaps will advance our capacity to mitigate EPFR persistence and safeguard environmental and public health. Full article
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