Chemosphere最新文献

{"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}

{"title":"Microplastic bioaccumulation in odonata larvae: Integrating evidence from experimental studies in freshwater microcosm","authors":"Luana Oliveira Drummond,&nbsp;Alana Carmo de Oliveira,&nbsp;Sophia De Grande,&nbsp;Felipe Micali Nuvoloni","doi":"10.1016/j.chemosphere.2025.144716","DOIUrl":"10.1016/j.chemosphere.2025.144716","url":null,"abstract":"<div><div>Microplastic (MP) pollution is an emerging global threat to freshwater biodiversity, yet little is known about its biological accumulation and trophic transfer in aquatic food webs. We conducted two complementary laboratory experiments simulating bromeliad-tank ecosystems to assess MP ingestion, bioaccumulation, and ecological effects on aquatic macroinvertebrates, with particular emphasis on odonata larvae (<em>Bromeliagrion rehni</em>). First, we evaluated whether MP ingestion varies across taxonomic groups, body regions, and exposure time. In a second experiment, we tested how different exposure pathways (waterborne vs. prey-mediated) and MP concentrations influence ingestion, growth, and survival in a top predatory insect. MP ingestion occurred widely among macroinvertebrates and varied by exposure duration and body region. Prey-mediated exposure led to significantly greater MP accumulation (10-day exposure) than direct contact with contaminated water. Odonata larvae fed contaminated prey exhibited higher growth rates, potentially due to increased prey vulnerability or compensatory foraging behavior. Environmental MP concentration seems to predict particle ingestion. Prey feeding habits influenced their contamination levels, indicating functional group-specific risks. This study provides experimental evidence of MP bioaccumulation and trophic transfer among freshwater macroinvertebrates and demonstrates how exposure route modulates contaminant uptake and biological responses. Moreover, macroinvertebrates act as key vectors of MP transfer, and dietary exposure may amplify sublethal effects across trophic levels. These findings underscore the need to integrate trophic dynamics into ecotoxicological evaluations and highlight how MP pollution may subtly—but significantly—disrupt freshwater food web structure and function.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"390 ","pages":"Article 144716"},"PeriodicalIF":8.1,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229545","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":"Differential microbial roles in the organic layer and mineral soil determine radioactive cesium fate in forest ecosystems","authors":"Jun Koarashi ,&nbsp;Hirohiko Nagano ,&nbsp;Masataka Nakayama ,&nbsp;Mariko Atarashi-Andoh ,&nbsp;Mika Nagaoka","doi":"10.1016/j.chemosphere.2025.144715","DOIUrl":"10.1016/j.chemosphere.2025.144715","url":null,"abstract":"<div><div>Radioactive cesium (¹³⁷Cs) contamination poses a long-term ecological challenge, particularly in forest ecosystems. While ¹³⁷Cs is known for its persistence, the role of soil microorganisms in determining its fate remains insufficiently understood. This study presents a dynamic assessment of microbial ¹³⁷Cs retention, focusing on the complex interplay among microorganisms, organic matter, and clay minerals within the organic layer–mineral soil system. Using time-series sampling, chloroform fumigation–extraction, and DNA sequencing, we tracked changes in microbial ¹³⁷Cs retention over eight years following the Fukushima Daiichi Nuclear Power Plant accident. Our results show that rapid microbial recycling contributes to sustaining a potentially bioavailable ¹³⁷Cs pool in the organic layer, thereby facilitating ¹³⁷Cs recycling between the layer and plants. This microbial involvement rapidly diminishes as ¹³⁷Cs activity concentrations in the organic layer decline due to leaching into the mineral soil. In the mineral soil, minimal microbial ¹³⁷Cs retention was observed, suggesting an indirect microbial role in facilitating ¹³⁷Cs immobilization by clay minerals through organic matter decomposition. Bacterial and fungal community compositions differed between the organic layer and topsoil. Notably, microbial ¹³⁷Cs retention in the organic layer is regulated by ¹³⁷Cs availability, independent of region, forest type, and time since deposition. These findings provide a unified explanation for observed differences in ¹³⁷Cs persistence in organic layers between European and Japanese forests and refine our understanding of microbial contributions to radionuclide biogeochemistry. The insights have broader implications for ecological risk assessment beyond the Fukushima disaster.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144715"},"PeriodicalIF":8.1,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145218498","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":"Sustainable sensor from coconut waste for sensitive and simultaneous detection of heavy metals","authors":"Yslaine Andrade de Almeida ,&nbsp;Marcos Vinícius Quirino dos Santos ,&nbsp;Mércia Vieira da Silva Sant'anna ,&nbsp;Katlin Ivon Barrios Eguiluz ,&nbsp;Eliana Midori Sussuchi ,&nbsp;Giancarlo Richard Salazar-Banda ,&nbsp;Iara de Fatima Gimenez","doi":"10.1016/j.chemosphere.2025.144707","DOIUrl":"10.1016/j.chemosphere.2025.144707","url":null,"abstract":"<div><div>Heavy metal detection is essential for both environmental monitoring and public health protection. Electrochemical sensors are a cost-effective and overly sensitive alternative to conventional analytical techniques, particularly when applied to complex matrices. In this study, biochars derived from green coconut mesocarp were synthesized via phosphoric acid activation followed by pyrolysis at four different temperatures. These materials were structurally and morphologically characterized and after used to fabricate chemically modified electrodes. Among the prepared materials, the electrode based on CMA300 exhibited the most favorable performance and was applied to the simultaneous detection of Cd²⁺, Pb²⁺, and Hg²⁺ using differential pulse voltammetry. Electrochemical studies revealed competitive adsorption phenomena, with Pb²⁺ showing prolonged retention on the electrode surface, for up to 1080 min, writing down favorable kinetic interactions. The CMA300 sensor demonstrated high sensitivities for Cd²⁺ (42.75 μA L μmol⁻¹), Pb²⁺ (38.96 μA L μmol⁻¹), and Hg²⁺ (8.07 μA L μmol⁻¹), along with low detection limits, particularly for Cd²⁺ (LOD = 0.0014 μM), surpassing the performance of several reported sensors. Its low cost and straightforward preparation further underscore its potential for sustainable applications. Validation in six real samples, including sewage, cosmetic products, and tap water, yielded recovery rates between 89 % and 106 %, confirming the sensor's accuracy and selectivity in interference-rich matrices. Beyond its analytical merits, this work introduces a sustainable sensing platform derived from agro-industrial waste and offers new mechanistic insights into metal–electrode interactions through kinetic evaluation and surface adsorption analysis.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144707"},"PeriodicalIF":8.1,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145214642","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":"Mapping the distribution of contaminants identified by non-targeted screening of passively sampled urban air","authors":"Lan Liu ,&nbsp;Antoine P. Gillet ,&nbsp;Caren Akiki ,&nbsp;Lei Tian ,&nbsp;Yue Ma ,&nbsp;Xianming Zhang ,&nbsp;David T. Bowman ,&nbsp;Frank Wania ,&nbsp;Géraldine Delbès ,&nbsp;Philippe Apparicio ,&nbsp;Stéphane Bayen","doi":"10.1016/j.chemosphere.2025.144702","DOIUrl":"10.1016/j.chemosphere.2025.144702","url":null,"abstract":"<div><div>Air pollution is closely associated with increased lung cancer incidence and mortality. Because many semi-volatile industrial chemicals, pesticides and combustion by-products are endocrine-disrupting or genotoxic, their mixtures in outdoor urban air, even at trace levels, could have cumulative effects. However, evidence for the impact of outdoor air pollution on human health remains limited, partly because its composition is poorly characterized. Non-targeted analysis (NTA) based on the combination of liquid (LC) and gas (GC) chromatographic separation with high resolution mass spectrometry (MS), allows for the comprehensive analysis of contaminants in environmental samples. Here, we present the first application of an NTA approach using both LC- and GC-MS to characterize the chemical mixture in outdoor urban air by analyzing forty passive samplers deployed for 82 days during summer 2021 across the Island of Montreal, Canada. The confirmed 25 molecular features included nitrophenols, pesticides/repellents, plasticizers, organophosphorus compounds, organohalogen compounds, other industrial chemicals, and natural products. Triethylene glycol monomethyl ether, triethylene glycol monobutyl ether, n-octyl-pyrrolidone, quinoline n-oxide, 4-hydroxy-acetophenone, citric acid, 2-phenyl acetamide, and hexachloroethane were detected for the very first time in the atmosphere. Previously reported in atmospheric particles, 4-nitrophenol, 2,4-dinitrophenol, tri- and tetraethylene glycol, nonanoic acid, diethylene glycol dibenzoate, caprolactam, phenylacrylic acid, pinonic acid and triphenylphosphine oxide were also detected in the outdoor atmospheric gas phase. The spatial grouping of data between residential and public areas emphasizes the impact of anthropogenic activities on atmospheric vapor composition. This study facilitates the assessment of airborne exposure to chemical mixtures and its effects on human health.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144702"},"PeriodicalIF":8.1,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208803","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":"Fabrication of TiO2/InVO4 as an effective photocatalyst under visible light for degradation of rifampicin","authors":"Yoki Yulizar ,&nbsp;Angga Noviana Cahya Astuti ,&nbsp;Rizki Marcony Surya ,&nbsp;Havid Aqoma ,&nbsp;Dewangga Oky Bagus Apriandanu","doi":"10.1016/j.chemosphere.2025.144701","DOIUrl":"10.1016/j.chemosphere.2025.144701","url":null,"abstract":"<div><div>TiO₂ nanoparticles were modified with InVO₄ via the green synthesis method using mango (<em>Mangifera indica</em> L.) leaf extract. The water fraction of mango leaf extract consisted of secondary metabolites, which act as sources of weak bases and capping agents. TiO₂ nanoparticles and TiO₂/InVO₄ nanocomposites were characterized using FTIR, UV–Vis DRS, XRD, FESEM, EDX, PSA and HRTEM. The nanocomposite exhibited a reduced band gap of 2.70 eV, enabling visible light absorption. HRTEM, which revealed a primary particle size ranging from 55 to 80 nm and confirmed the crystalline nature of the material, showing distinct lattice fringes corresponding to the (101) plane of anatase TiO₂ and the (122) plane of the TiO₂/InVO₄ composite, providing direct evidence for the formation of a crystalline heterojunction. The photocatalytic activity of TiO₂/InVO₄ nanocomposites against rifampicin under visible light irradiation was probed by a UV–Vis spectrophotometer. The TiO₂/InVO₄ nanocomposite exhibited superior photocatalytic performance compared to individual TiO₂ and InVO₄ nanoparticles, achieving a degradation efficiency of 97.18 % within 120 min. Kinetic studies revealed that the photocatalytic degradation of rifampicin by TiO₂/InVO₄ followed a pseudo-first-order reaction, as indicated by a high R² value and a reaction rate constant (k) of 9.34 × 10⁻³. A radical scavenger test identified the primary reactive species involved in the degradation process, showing that holes (h⁺) were the most crucial, followed by hydroxyl (•OH) and superoxide (•O₂⁻) radicals. The material also demonstrated stability and reusability, maintaining 84.65 % of its initial activity after fifth successive cycles. The escalation of photocatalytic activity could be attributable to a reduced band gap compared to pure TiO₂, enabling visible light absorption. This study addresses the pressing issue of pharmaceutical pollution by developing a highly efficient photocatalyst for the degradation of rifampicin, a persistent organic pollutant that poses severe threats to aquatic ecosystems and human health.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144701"},"PeriodicalIF":8.1,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208736","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":"Corrigendum to “An enhanced degradation of polyhydroxyalkanoates (PHAs) using adaptive laboratory methods: A sustainable approach alternates to genetic engineering” [387 (2025)/144654]","authors":"Young-Cheol Chang ,&nbsp;Masamitsu Shimadzu ,&nbsp;DuBok Choi ,&nbsp;Omprakash Sarkar ,&nbsp;M. Venkateswar Reddy","doi":"10.1016/j.chemosphere.2025.144691","DOIUrl":"10.1016/j.chemosphere.2025.144691","url":null,"abstract":"","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"388 ","pages":"Article 144691"},"PeriodicalIF":8.1,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145103144","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":"Remediation of asbestos with poplar and willow species and gene regulation network behind asbestos toxicity tolerance in trees","authors":"Kubilay Yıldırım ,&nbsp;Merveil Lanvain Elenga Ossete ,&nbsp;Musa Kavas ,&nbsp;Aslıhan Kurt Kızıldoğan","doi":"10.1016/j.chemosphere.2025.144699","DOIUrl":"10.1016/j.chemosphere.2025.144699","url":null,"abstract":"<div><div>Asbestos is a naturally occurring fibrous silicate mineral commonly used in many industries. Due to the definite link between asbestos exposure and lung carcinoma, production and utilization of asbestos have been banned in many countries. Although this ban reduces the possibility of occupational exposure of humans to asbestos, it is reported that asbestos exposure from natural sources is at a very high level in some parts of the world, including Turkey. Therefore, the afforestation of asbestos mines and natural sources is highly important for human health. In the current study, poplar and willow species collected in an asbestos-contaminated Turkish village were grown under asbestos-contaminated soils and tested for their tolerance to asbestos toxicity. The SEM, XRD and elemental analysis revealed that asbestos-contaminated soil rich in metals (Mg, Fe, Al, Cr, Ni, Co) and accumulation of these metals in the leaves and roots of the plants is the main reason for the asbestos toxicity in the trees. Deficiencies of plant nutritional minerals (K, B, Na) in asbestos also caused less tree growth in these contaminated soils. Elemental analysis on the plant tissues indicated that willow species grown in asbestos-contaminated soils accumulated threefold fewer asbestos metals and performed more biomass growth than poplars. Microarray-based transcriptome analysis on the asbestos-treated leaves and roots of trees revealed upregulation of genes functional in metal detoxification in poplar and Salicycilc acid-regulated toxicity tolerance in willow. Transcripts functional in ROS scavenging, enzymes/protein protection, and metal chelating are the most strongly upregulated genes in response to asbestos toxicity in poplar and willow tissues. ABC transporters, Heavy metal-associated isoprenylated plant protein, Glutathione S-transferases, and Glucosyltransferases represented much higher gene expression in asbestos-treated poplars than willow. Expressions of these genes were associated with the uptake of excess asbestos metals, their translocation to the leave, and cellular detoxification in poplar. On the other hand, asbestos-treated willow leaves and roots differentially induced the expression of the genes functional in salicylic acid (SA) biosynthesis and SA acid-regulated genes (Kunitz type protease inhibitors, pathogenesis-related genes and chitinases, etc). This SA-mediated gene regulation in willow tissues was linked to lower accumulation of asbestos-related metals and higher tolerance to asbestos toxicity in trees for the first time.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144699"},"PeriodicalIF":8.1,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208795","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":"Is it possible to valorize bicarbonates from reclaimed wastewater by CO2 electroreduction into formic acid? Investigation under low bicarbonate concentration and low-conductivity solutions","authors":"Saad Diris ,&nbsp;Steve Pontvianne ,&nbsp;Marie-Noëlle Pons ,&nbsp;Emmanuel Mousset","doi":"10.1016/j.chemosphere.2025.144697","DOIUrl":"10.1016/j.chemosphere.2025.144697","url":null,"abstract":"<div><div>The electroreduction of CO₂ into value-added compounds from low bicarbonate concentration solutions typical of treated wastewater has been explored for the first time, unlike existing studies that focus on high bicarbonates concentrations and pressurized gas CO₂ as sources. This study investigates the feasibility of producing formic acid (FA) from low initial total inorganic carbon (TIC₀) concentration referring to total inorganic carbon (TIC) after acidification to pH 4 (15-50 mg-C L⁻¹) under microfluidic conditions in a filter press cell, from simulated to real reclaimed wastewaters. The effect of TIC₀ demonstrated that an optimal TIC₀ of 20 mg-C L⁻¹ at <em>j</em>_app = 5 mA cm⁻² balanced the conversion yield (56 %), faradaic efficiency (FE) (9 %), and specific energy consumption (<em>E</em>_sp) (1.96 kWh mol CO₂⁻¹). Reducing the <em>j</em>_app from 5 to 2 mA cm⁻² resulted in a 14 % increase in FE, although accompanied by a decrease in an overall conversion efficiency, highlighting the compromise that exists between selectivity and productivity. A kinetic model based on TIC degradation and FA formation accurately captured experimental trends. Results from real effluents showed successful FA production.</div><div>These findings highlighted the interdependence between mass transport (<em>k</em>_m) limitations, TIC availability, and competing reactions such as hydrogen evolution reaction (HER). The observed variations in <em>k</em>_m (1.4–1.6 × 10⁻⁵ m s⁻¹) indicated that mass transport constraints played a critical role in CO₂ reduction efficiency, where an increased diffusion layer (<span><math><mrow><mi>δ</mi></mrow></math></span>) at higher TIC₀ limited CO₂ availability to the cathode surface shifting the balance between CO₂ reduction and HER. FTIR analyses further revealed an intensification of FA bands with increasing current.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144697"},"PeriodicalIF":8.1,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145201999","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":"Optimization and comparative modelling of RSM and ANN for the adsorptive removal of Remazol Brilliant Blue R dye using spent coffee ground biochar","authors":"Endar Hidayat ,&nbsp;Nur Ain Hannani Hamid ,&nbsp;Nur Maisarah Mohamad Sarbani ,&nbsp;Sadaki Samitsu ,&nbsp;Mitsuru Aoyagi ,&nbsp;Hiroyuki Harada ,&nbsp;Muhammad Aslam Mohd Safari","doi":"10.1016/j.chemosphere.2025.144709","DOIUrl":"10.1016/j.chemosphere.2025.144709","url":null,"abstract":"<div><div>The presence of dye pollutants in industrial wastewater poses serious environmental and health risks, necessitating efficient and sustainable treatment strategies. This study investigates the use of spent coffee ground biochar (SCGB), produced via low-temperature pyrolysis (350 °C), for the adsorptive removal of Remazol Brilliant Blue R dye. A Box–Behnken design with 27 experimental runs was employed to explore the influence of initial pH, adsorbent dosage, contact time, and initial dye concentration on dye removal efficiency. The coded values of the input variables were derived using standard transformation equations based on experimental ranges. Response surface methodology (RSM) and artificial neural networks (ANN) were developed and compared for modelling and optimization purposes. Under leave-one-out cross-validation (LOOCV), the best ANN with six hidden neurons achieved root mean square error (RMSE) = 5.1917 and coefficient of determination (<span><math><mrow><msup><mi>R</mi><mn>2</mn></msup></mrow></math></span>) = 0.9438, outperforming the RSM model (RMSE = 7.3587; <span><math><mrow><msup><mi>R</mi><mn>2</mn></msup></mrow></math></span> = 0.8871). Using the full dataset, the ANN again showed higher accuracy (<span><math><mrow><msup><mi>R</mi><mn>2</mn></msup></mrow></math></span> = 0.999; RMSE = 0.591) than RSM (<span><math><mrow><msup><mi>R</mi><mn>2</mn></msup></mrow></math></span> = 0.973; RMSE = 3.630). The maximum experimental removal observed was 92.54 %. For process optimization within the experimental bounds, both models were optimized using a penalized objective to discourage unrealistically high predictions. RSM identified optima at 99 %, reflecting the steep rise of its quadratic surface at low pH, higher dosage, and longer time under the penalty. The ANN surface peaked near 95.4 %, showing smoother increases with diminishing gains in very favorable conditions. Overall, the ANN provides superior predictive accuracy, while RSM offers an interpretable baseline and suggests a higher theoretical maximum within the design space. Both models support a practical operating region characterized by low pH, higher adsorbent dosage, longer contact time, and a lower initial dye level when controllable. These findings highlight the promise of SCGB as a low-cost, sustainable adsorbent for dye-contaminated wastewater.</div></div>","PeriodicalId":276,"journal":{"name":"Chemosphere","volume":"389 ","pages":"Article 144709"},"PeriodicalIF":8.1,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208787","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}