Chemosphere最新文献

{"title":"A weight of evidence analytical approach: Understanding chemical composition of synthetic polymers to aid in the interpretation of biodegradation results","authors":"T. Sasaki,&nbsp;R. Gabbard,&nbsp;C. Wang,&nbsp;J. Bozich,&nbsp;D. Jiao,&nbsp;Y. Brun,&nbsp;M.L. Popplewell","doi":"10.1016/j.chemosphere.2025.144710","DOIUrl":"10.1016/j.chemosphere.2025.144710","url":null,"abstract":"<div><div>In 2023, the European Commission published a ground-breaking restriction on the use of synthetic insoluble polymer microparticles (i.e., microplastics) that included fragrance microcapsules, despite its low contribution to the microplastic pool. Setting the bar for microplastic regulations, the restriction included a first-of-their-kind exemption for microparticles that met specified rules for proving biodegradability. Among the exemption to this restriction called for the polymer and all components of the polymer “blend” to be biodegradable, under specific testing methods. However, the restriction did not provide clear guidance to distinguish this “blend.” In the present study, examples of fragrance microcapsules were used to introduce a rigorous purification method and a suite of analytical techniques such as FT-IR, SEC, GC, spectroscopy, amino acid (LC) and renewable carbon analysis (MS) in a weight of evidence (WOE) approach as means to provide clarity and differentiation of a “blend” vs a “non-blend”. Biodegradation studies followed the OECD 310 specified by the European Commission for concluding polymer biodegradability. In one example, the fragrance microcapsule prepared through interfacial polymerization of polyisocyanate and gelatin, with 83 % biodegradation of the purified wall, was concluded as a “blend”; distinct layers of biodegradable biopolymer shell and a non-biodegradable polyurea shell. In another example, a new prepolymer process was developed between the polyisocyanate and gelatin to form a “non-blend” co-polymer, despite having similar starting materials, biodegradation results and morphologies versus the first microcapsule. This study highlights the necessity of the WOE for validating polymer composition to avoid false positive biodegradability conclusions. This approach may be extended to assessing the structure of any complex, insoluble polymeric material.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144710"},"PeriodicalIF":8.1,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Iron-mediated protein–humic acid interactions under aerobic and anaerobic conditions: Implications for protein hydrolysis and wastewater treatment","authors":"Muhammad Fauzul Imron ,&nbsp;Lenno van den Berg ,&nbsp;Alexander T.W.M. Hendriks ,&nbsp;Ralph E.F. Lindeboom ,&nbsp;Merle K. de Kreuk","doi":"10.1016/j.chemosphere.2025.144718","DOIUrl":"10.1016/j.chemosphere.2025.144718","url":null,"abstract":"<div><div>Proteins and carbohydrates are both major biodegradable fractions in wastewater. Complexation with coexisting compounds, such as iron (Fe) and humic acids (HA), which are both commonly present in wastewater, could influence the different degradation rates of proteins and carbohydrates. Depending on the redox conditions, Fe exists as Fe(II) or Fe(III), with differing binding affinities and chemical behaviour. This research aims to systematically assess the complex interaction between Fe, protein, and HA compounds under aerobic and anaerobic conditions. The results showed that the addition of Fe(III) and HA to a protein solution inhibited its hydrolysis rate by more than 90 % under aerobic conditions. In contrast, interactions between the same compounds and carbohydrates were much weaker and had a minimal effect on hydrolysis rates. Complexation with Fe, proteins, and HA was indicated by increased molecular sizes and reduced concentrations of free iron, protein, and HA. FTIR results showed that Fe(III) formed complexes with proteins and HA through electrostatic and coordination bonds involving various functional groups. Anaerobic reduction of Fe(III) to Fe(II) by hydrazine resulted in weaker binding and the formation of smaller, less stable protein–humic acid complexes. These findings suggested that modulating Fe complexation under alternating aerobic and anaerobic conditions, such as those found in redox-cycling wastewater treatment, can be a promising strategy to enhance protein degradation.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144718"},"PeriodicalIF":8.1,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integration of rhodamine-based compounds into 3D-Printed structures for selective formaldehyde detection and food spoilage monitoring","authors":"Dileep Chekkaramkodi ,&nbsp;Upendar Reddy Gandra ,&nbsp;Srinivas Mettu ,&nbsp;Haider Butt","doi":"10.1016/j.chemosphere.2025.144720","DOIUrl":"10.1016/j.chemosphere.2025.144720","url":null,"abstract":"<div><div>Formaldehyde (FA) is a widely used yet highly toxic volatile organic compound that poses significant health hazards, necessitating the development of rapid, sensitive, and selective detection platforms. Here, we report a novel colorimetric sensor that integrates a rhodamine-based compound (RhB-HZ) into 3D printed structures for the visual and optical detection of FA. A spirolactam-structured rhodamine derivative was synthesized and embedded within a photocurable PEGDA/HEMA resin, allowing direct fabrication of sensor discs and optical probes using digital light processing 3D printing. Upon exposure to FA, the probe undergoes a selective ring-opening reaction, yielding a vivid pink color and reduced transmission at 562 nm, with high specificity and a linear response across relevant concentrations and potential interferents. The lower detection limit (LOD) of RhB-HZ for FA detection is 0.0261 ppm, below the World Health Organization (WHO) limits. Furthermore, smartphone-based readout enabled portable, cost-effective detection through image analysis of transmitted laser light. This work presents the first demonstration of a 3D-printed sensor specifically designed for trace-level formaldehyde detection related to food spoilage, an unexplored approach in the field. The discs visually indicate freshness in meats like chicken, sardines, and prawns inside sealed packages, offering a scalable, customizable, and adaptable platform for FA and other analyte detection in smart food monitoring. Further, a colorimetric INHIBIT logic gate was constructed using RhB-HZ, enabling binary detection of formaldehyde and sulfide through input-dependent absorbance changes at 562 nm.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"391 ","pages":"Article 144720"},"PeriodicalIF":8.1,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145265752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Total mercury levels in Loggerhead and Green sea turtle hatched eggshells from nests along the southeastern Mediterranean coast","authors":"Jacob Silverman ,&nbsp;Orin Levin ,&nbsp;Yaniv Levy ,&nbsp;Olga Rybak ,&nbsp;Yael Segal ,&nbsp;Aviv Shachnai ,&nbsp;Mustafa Asfur","doi":"10.1016/j.chemosphere.2025.144705","DOIUrl":"10.1016/j.chemosphere.2025.144705","url":null,"abstract":"<div><div>Sea turtles roam vast regions of the Mediterranean Sea throughout their lives, during which they accumulate mercury, primarily as a function of their tropic level, age and exposure. This study examined the spatial distribution of mercury in hatched eggshells of Loggerhead Sea turtles (<em>Caretta caretta</em>, n = 180) and Green Sea turtles (<em>Chelonia mydas</em>, n = 40) from nests along the Mediterranean coast of Israel. This was done to determine spatial trends of mercury exposure on a regional scale in nesting females, assuming that eggshell mercury levels are related to the gravid female's mercury burden. In this study, mercury levels were measured in ten hatched eggshells, sampled from 22 nests (18 Loggerhead and 14 Green Sea turtle nests) in four hatcheries along the Mediterranean coast of Israel, during the nesting seasons of 2022, and 2023.</div><div>The mean mercury level in Loggerhead eggshells was significantly higher than Green Sea turtle eggshells (7.8 ± 0.5 and 1.3 ± 0.2 ng g DW⁻¹ (mean ± standard error), respectively, Students t-test, p &lt; 0.0001), possibly reflecting the differences in maternal trophic levels. Furthermore, mercury in Loggerhead eggshells decreased from the northern to the southern region of Israel, from 9.7 ± 0.8 ng g DW⁻¹ (n = 100) to 5.4 ± 0.3 ng g DW⁻¹ (n = 80), respectively. Finally, mercury levels in Loggerhead eggshells are substantially higher than previously reported values from other regions in the Mediterranean Sea and globally, suggesting that eastern Levantine female Sea turtles are more exposed to mercury pollution than other marine areas of the Mediterranean Sea and globally.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144705"},"PeriodicalIF":8.1,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual application of Spirodela polyrhiza and Lemna minor in sewage phytoremediation and feedstock production for black-soldier fly larvae cultivation: A novel bio-circular system","authors":"Ashita Pawaiya,&nbsp;Anjali Mishra,&nbsp;Surindra Suthar","doi":"10.1016/j.chemosphere.2025.144713","DOIUrl":"10.1016/j.chemosphere.2025.144713","url":null,"abstract":"<div><div>This study investigates an integrated and sustainable approach to urban sewage phytoremediation using the duckweed (DW) species <em>Spirodela polyrhiza</em> (<em>S. polyrhiza</em>) and <em>Lemna minor</em> (<em>L. minor</em>), as well as assessing the potential of harvested DW biomass as feedstock for black soldier fly larvae (BSFL) cultivation. Phytoremediation of sewage by DW caused significant removal (%) of NO₃–N (73.57–81.50), NH₄⁺- N (42.13–63.89), PO₄⁻³ (70.33–74.44), SO₄⁻² (57.01–63.32), and COD (75.17–77.87), indicating the suitability of such floating systems for sewage treatment. DW biomass exhibited a high production rate of 128.15 ± 0.77 g-fresh weight/m²/day (<em>S. polyrhiza</em>) and 73.26 ± 0.85 g-fresh weight/m²/day (<em>L. minor</em>) in phytoremediation setups. Biochemical analysis revealed increased (dry-weight basis) content of total carbohydrates (13.68 %–19.80 %), crude protein (24.63 %–28.47 %), lipids (17.13 %–20.71 %), and starch (13.46 %–17.21 %) in harvested DW biomass, highlighting its potential as a feedstock for BSFL cultivation. However, using DW alone as BSFL feed may not be practical, but promising results can be achieved when combined with food waste (FW). Consequently, DW was mixed with FW at various ratios (30 %, 50 %, 70 %, and 100 %), and BSFL cultivation results indicated high feed conversion ratios, bioconversion rates, and BSFL growth in waste mixtures with 30 % DW. BSFL frass was also analyzed for potential use as manure, but was found unsuitable due to the low seed germination index (GI) (10.50–42.60 %). To address this, the frass was aerobically composted for 28 days, which significantly improved the GI (&gt;70 %) and enriched the manure with valuable soil nutrients (N, P, and K), confirming its potential as a plant potting medium. In summary, integrated wastewater phytoremediation and plant biomass valorization in BSFL cultivation present a low-cost, sustainable solution for addressing water pollution and weed eradication, while enabling resource recovery through protein-rich animal feed and bio-manure production.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144713"},"PeriodicalIF":8.1,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Distribution of trace elements as electroactive species for environmental monitoring of estuarine waters in Pará river (AAmazonia, Brazil)","authors":"Cristina Ramos Trindade ,&nbsp;Kasley Barreto ,&nbsp;Luis Felipe Formentini ,&nbsp;Johnata Azevedo Ferreira ,&nbsp;Letícia Lorena da Fonseca Santiago ,&nbsp;Ruy Rodrigues Santiago Neto ,&nbsp;Thaís Ramos Dal Molin ,&nbsp;Lílian Lund Amado ,&nbsp;Leandro Machado de Carvalho","doi":"10.1016/j.chemosphere.2025.144714","DOIUrl":"10.1016/j.chemosphere.2025.144714","url":null,"abstract":"<div><div>Mining activities have been recognized as having a high environmental impact in the Amazon region in the last decades. In addition, the growing urbanization and port activities in the region are also directly linked to environmental impacts, and the risk of bioavailability of toxic metals to aquatic ecosystems. This work presents a study of the distribution of Cd(II), Pb(II), Ni(II), Co(II), and Tl(I) in the dissolved (total and reactive, &lt;0.2 μm) and particulate (&gt;0.2 μm) fractions in water samples collected close to ore refining sites within the Pará River estuarine zone. As an analytical strategy, the sequential determination of the metals was performed by highly sensitive voltammetric methods. The speciation analysis of the elements was based on the size fractionation by filtration through 0.2 μm membrane filters to obtain the dissolved (&lt;0.2 μm) and labile particulate (&gt;0.2 μm) fractions. The metallic dissolved species were quantified in concentrations ranging from &lt;0.023 to ∼0.25 μg L⁻¹ for Cd(II), Co(II), Tl(I), and &lt;0.20–∼7.0 μg L⁻¹ for Ni(II) and Pb(II). For the total dissolved species, a distribution pattern was observed in both dry and rainy seasons, which indicates a possible local anthropic influence. Cadmium and thallium presented similar distribution patterns concerning the lower concentration of reactive species compared to the other metals. On the other side, reactive species of cobalt, lead and nickel, were found be distributed within the study area in concentrations close to total dissolved species, regardless of seasonality. The highest particulate species were detected in the reference points of the study area, indicating that the elements are predominantly associated with particles in the areas without anthropogenic influences. The speciation studies suggest that there is a dynamic transition between dissolved and particulate phases, possibly controlled by factors such as adsorption/desorption and interactions with organic matter in this estuarine region.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144714"},"PeriodicalIF":8.1,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Temporal and spatial distribution of Platinum Group Elements in rural French metropolitan territory using forest mosses","authors":"Caroline Meyer,&nbsp;Sébastien Leblond","doi":"10.1016/j.chemosphere.2025.144717","DOIUrl":"10.1016/j.chemosphere.2025.144717","url":null,"abstract":"<div><div>Although emissions of platinum group elements (PGEs) have been increasing since the 1970s, their levels in rural areas are often considered negligible. We will demonstrate that there is long-distance contamination of forest ecosystems, and that palladium (Pd), platinum (Pt) and rhodium (Rh) levels are increasing over a 5-year period. PGEs levels were analyzed in mosses collected from 371 of the same forest sites in 2016 and 2021.</div><div>Our results show that concentrations follow the order: Pd &gt; Pt &gt; Rh. Pd levels are all above the limits of quantification in 2016 and 2021, but they have increased over 5 years. Pt and Rh concentrations in mosses were respectively above the limit of quantification (LOQ) at 234 and 71 sites in 2016 and at 371 and 348 sites in 2021. We have shown that Pt is the element with the highest rate of increase, followed by Rh and Pd. This rate of change over 5 years correlates significantly with the initial concentration in 2016. A study of the Pt/Pd, Pt/Rh and Rh/Pd ratios shows a significant increase, confirming a greater increase in Pt and Rh than in Pd over the period.</div><div>The study of spatial distribution tends to show that the sources of emissions of the elements are different. Nevertheless, it is necessary to work on the forms of PGEs emissions to gain a better understanding of their bioavailability and their impact on organisms, biodiversity and ecosystem functioning.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144717"},"PeriodicalIF":8.1,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145260214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanistic investigation of the formation of fluorinated polycyclic aromatic compounds during the thermal decomposition of polyvinylidene fluoride","authors":"Aaron D. Ajeti ,&nbsp;Jackson R. Cahn ,&nbsp;Shubham Vyas","doi":"10.1016/j.chemosphere.2025.144689","DOIUrl":"10.1016/j.chemosphere.2025.144689","url":null,"abstract":"<div><div>The formation of products of incomplete destruction (PIDs) resulting from the thermal decomposition of the fluoropolymer polyvinylidene fluoride (PVDF) remains inadequately understood and is crucial for environmental impact assessments. The scarcity of analytical standards and challenges associated with sample collection constrains the experimental approaches aimed at product analysis. To address this challenge, computational modeling of the thermal degradation pathways of PVDF offers thermodynamically informed product distributions. The present study employs density functional theory (DFT) calculations to investigate the mechanisms of PVDF chain degradation through competing processes in inert high–temperature conditions. Here, we investigate temperature-dependence on fluoropolymer degradation mechanisms and elucidate the pathways contributing to the formation of 1,1–difluoroethylene, 1,1,3–trifluorobutadiene, hydrofluoric acid, and three types of (polycyclic)aromatic hydrofluorocarbons. A notable pathway discovered is the [4 + 2] Diels Alder reaction which builds up cyclic products, such as 1,3,5-trifluorobenzene, from smaller, highly abundant fragments.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144689"},"PeriodicalIF":8.1,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145260198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of microplastics and associated metals in green mussel cultivation: Estimation of potential health risks","authors":"Yulia Irnidayanti ,&nbsp;Marsha Daffa Purwanto ,&nbsp;Agoes Soegianto ,&nbsp;Mark G.J. Hartl ,&nbsp;Hemen Sarma ,&nbsp;Mahesh Narayan","doi":"10.1016/j.chemosphere.2025.144719","DOIUrl":"10.1016/j.chemosphere.2025.144719","url":null,"abstract":"<div><div>Green mussels, a popular seafood in Jakarta, have been found to be contaminated with microplastics. Microplastics are hydrophobic, they can adsorb various pollutants, such as metals and persistent organic compounds, onto their surface, thereby increasing the potential for biomagnification through the trophic chain. Microplastic contamination in mussels is a growing concern and may pose health risks to consumers. This research aims to characterize the types of polymers, shape colors, abundance of microplastic, detect heavy metal contaminants on microplastic surfaces in the gills, and estimate the health risks associated with their consumption. The results showed that microplastics were detected in all 120 green mussels sampled, with fragments being the dominant type, followed by fibers and films. The average abundance of microplastics was 18 ± 9.4 particles per individual or 4 ± 2.8 per gram of wet tissue weight and the average wet weight was 4.9 ± 2.15 g. FTIR analysis identified 15 types of polymers, and polymer hazard levels led to risk categories I, II III and V, which is considered very dangerous to human health. The percentages of aluminum and lead on the surface of gill microplastics were 0.15 % and 0.01 %, respectively, while the percentage of aluminum identified in microplastics on the Whatman filter was 0.23 %. The estimated annual quantity of microplastics ingested by humans ranged from 10,192 items to 76,440 items among diverse age ranges. It is estimated that each person in Indonesia ingests 271,313 microplastics annually through the consumption of green mussels. The ingestion of microplastics also leads to the intake of associated heavy metals, posing significant risks to human health.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144719"},"PeriodicalIF":8.1,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145260245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Calix[4]arene as an efficient framework for environmental remediation of water bodies from chloro- and fluorocarbons","authors":"Khalida Khalil ,&nbsp;Béla Fiser ,&nbsp;Magdalena Małecka","doi":"10.1016/j.chemosphere.2025.144711","DOIUrl":"10.1016/j.chemosphere.2025.144711","url":null,"abstract":"<div><div>Chloro- and fluorocarbon are toxic chemical compounds which pose significant threats to both human health and the environment, making their rapid detection and effective removal crucial. While macrocyclic calix[4]arenes (CX[4]) are well-known for their applications in energy storage and optoelectronics, their potential as a host for capturing chemicals remains underexplored. In this study, the sensing ability and selectivity of CX[4] macrocycles are theoretically investigated against a range of toxic environmental pollutants, including CCl₄, CH₃Cl, CH₂Cl₂, CF₃Cl, CF₄, C₂F₆, and CF₃Br. The host–guest interactions between CX[4] and these freon-type compounds are analyzed by using various approaches including computing the interaction energies, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO), non-covalent interaction (IRI) plots, and quantum theory of atoms in molecules (QTAIM). Results indicate that the central cavity of CX[4] serves as a favorable binding site. The calculated interaction energies demonstrate the thermodynamic stability of the resulting inclusion complexes. Additionally, the HOMO–LUMO energy gaps (E_H–L) are evaluated to assess the kinetic stability and reactivity of the complexes. Among the tested pollutants, chlorinated compounds, particularly CHCl₃ and CCl₄, established the strongest interaction with CX[4] as shown by the corresponding interaction energies (−64.57 kJ mol⁻¹ and −60.16 kJ mol⁻¹, respectively). The various computational analyses confirm that these interactions are predominantly governed by non-covalent forces. Overall, this theoretical investigation provides valuable insights for developing CX[4]-based materials which can serve as effective host for remediation of hazardous pollutants, potentially capable of operating efficiently even in humid conditions.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144711"},"PeriodicalIF":8.1,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}