A dispersive liquid–liquid microextraction followed by gas chromatography–time of flight mass spectrometry method was optimized, developed, and applied for the preconcentration of polybrominated diphenyl ethers (BDE-47, BDE-100, BDE-153, BDE-154, and BDE-183) in water samples. Several parameters that affected the extraction efficiency, such as the type and volume of extraction and dispersive solvent and salting effect, were optimized. Calibrations were carried out in the 20–400 μg L−1 range with a coefficient of determination (R2) range of 0.9980–0.9910. Repeatability and reproducibility for interday and intraday, respectively, ranged from 1.77% to 5.60% RSD. The recoveries conducted on tap water, river water, wastewater, and UHP water were in the ranges 98.81%–115.7%, 89.6%–98.2%, 88.84%–107.6%, and 96.5%–113.7%, respectively, with RSD of less than 6%. The detection limits were 3.7–18.43 μg L–1, and the quantification limit was 12.39–43.27 μg L−1. After being successfully used to determine the presence of PBDEs in wastewater samples, the suggested method was compared with an established standard solid-phase extraction method. The method can be useful for extracting samples and preconcentrating the target analytes from water samples, according to the overall results of the work.
Phenolic compounds (PCs) are among the most widespread phytoconstituents found throughout the plant kingdom. These naturally occurring polyphenols have attracted remarkable scientific interest due to their potent antioxidant properties and their crucial role in mitigating oxidative stress-related disorders, including cancer. This review focuses on analytical approaches for extracting and characterising PCs from medicinal plants. In recent years, the synthesis, identification and detailed study of plant-derived phenolics have emerged as a cornerstone of biomedical and pharmaceutical research. The paper presents an in-depth discussion of modern extraction techniques, such as supercritical fluid extraction (SFE), accelerated solvent extraction (ASE), ultrasonic-assisted extraction (UAE) and Soxhlet extraction, highlighting their efficiency and applicability. Advances in analytical technologies, particularly liquid chromatography (LC) and mass spectrometry (MS), have greatly improved the sensitivity and accuracy of detecting PCs. Furthermore, this review summarises findings from recent human clinical trials and experimental studies (both in vivo and in vitro) that explore the anticancer potential of PCs. Therefore, this work emphasises the importance of integrating advanced extraction and analytical methods to better understand and harness the therapeutic value of plant-based phenolics.
As part of our investigations to support the medicinal potential of Pontederia crassipes, an invasive water hyacinth plant, through the isolation of bioactive phytochemicals, we report the isolation and structural elucidation of two novel tetralin-pentacyclic triterpenoid conjugates, designated Crassipeloyd A (A1-10T) and Crassipeloyd B (WH-E2), from the ethyl acetate fraction. Structurally, these compounds align more closely with pentacyclic friedelane-type frameworks than with oleananes. Their structures were unambiguously elucidated using IR, 1H, 13C, and HSQC NMR spectroscopy, alongside mass spectrometry. To explore their therapeutic relevance, we performed computational predictions of pharmacokinetics and HIV-1 inhibitory activity using density functional theory (DFT)–optimized structures and molecular docking simulations. The HIV-1 inhibitory profiles were conducted based on the structure–activity relationships of typical tetralin and pentacyclic triterpenoid derivatives. The in silico assessment predicted that compound A1-10T exhibited the strongest binding affinity to HIV integrase (−8.5 kcal/mol), closely followed by WH-E2 (−8.1 kcal/mol). These values compared favorably with reference inhibitors dolutegravir (−7.3 kcal/mol) and ritonavir (−7.0 kcal/mol). Meanwhile, ADMET modeling further suggested acceptable pharmacokinetic properties and low predicted systemic toxicity. These findings highlight A1-10T and WH-E2 as promising scaffolds with computationally predicted HIV-1 inhibition. Importantly, the results represent theoretical models rather than experimental confirmation, warranting further experimental investigation into their potential use in treating HIV-1 conditions and safety.
A hydrophobic associating active polymer (acrylic acid [AA]/ acrylamide [AM]/ α-sodium alkenesulfonate [AOS]/ dimethyloctadecyl allyl ammonium chloride (DMAAC18) was synthesized via aqueous solution polymerization, using AA, AM, AOS, and DMAAAC18 as the main monomers, with ammonium persulfate-sodium bisulfite as the initiator. The optimal synthesis conditions for AA/AM/AOS/DMAAC18 were as follows: total monomer concentration of 30%, initiator dosage accounting for 0.46% of the total monomer mass, reaction temperature of 50°C, and reaction time of 4 h. The chemical structure of AA/AM/AOS/DMAAC18 was characterized by Fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance spectroscopy (1H NMR), and scanning electron microscopy (SEM). Its performance properties, including viscosity behavior, shear resistance, temperature tolerance, salt resistance, and emulsifying capacity, were systematically evaluated. Experimental results indicated that the apparent viscosity of the AA/AM/AOS/DMAAC18 solution prepared with injected water at 30°C was significantly higher than that of a polyacrylamide (HPAM) solution at the same concentration. After 30 s of mechanical shearing at 28,000 r/min, the viscosity retention rate of the 3000-mg/L AA/AM/AOS/DMAAC18 solution (86.2%) was 34.17% higher than that of the HPAM solution at the same concentration (52.03%). Additionally, AA/AM/AOS/DMAAC18 exhibited excellent emulsifying performance and a stronger ability to reduce oil–water interfacial tension. Under identical experimental conditions, HPAM and AA/AM/AOS/DMAAC18 enhanced oil recovery by 10.67% and 16.88%, respectively, demonstrating that AA/AM/AOS/DMAAC18 possesses superior oil displacement efficiency.
Four pumice-based geopolymer (GP) composites were synthesized via alkalination and used for encapsulation of various fractions (30%, 20%, 10%, and 0%) by mass of medical waste incinerator fly ash (MWIFA) and the composites used for the sequestration of methylene blue (MB) dye from water. The resulting composites (70PMGP, 80PMGP, 90PMGP, and 100PMGP, respectively) were characterized using XRD, FTIR, SEM-EDS, BET, and TGA. Alkalination increased the specific surface area (SSA) in the order PMGP100 > PMGP90 > PMGP70 > PMGP80 > pumice. MB adsorption exhibited mixed-order kinetics. Here, adsorption rates PMGP90 > PMGP80 > PMGP70 > PMGP100 did not follow the order of SSA, indicating that MB adsorption was not solely controlled by surface area, and the introduction of MWIFA added energetically favorable sites relative to pristine GP. Further increases in MWIFA lowered the adsorption rate, suggesting porous structures with increased tortuosity. Thermodynamically, the processes were spontaneous adsorption (ΔG < 0), physical and entropy driven. The MB adsorption was pH dependent, signifying strong electrostatic interactions as the driving mechanism. Based on R2 values, the classical isotherms applied did not best predict the near-sigmoidal (S-shaped) equilibrium data in saline water, an index of complex surface heterogeneity. There was, uncharacteristically, no statistical difference in MB adsorption capacity in pure and saline water, indicating robustness, selectivity, and resistance to changes in ionic strength. Regeneration studies with hot water showed significant adsorption capacities (> 85%) during five cycles, indicating excellent reusability for dye removal.
Thiazoles are one among the interesting heterocyclic compounds that have garnered significant attention over many years. They have left an indelible mark in the field of synthetic organic and medicinal chemistry. Their insights have been tremendous in recent years for research and drug development. They are mainly synthesized via [3 + 2] and [4 + 2] cycloadditions/annulations. Apart from the traditional synthetic procedures, there have been a positive shift with several modifications in optimizing reaction conditions to afford thiazole analogs in high yields. The use of green synthetic protocols such as microwave-assisted synthesis, ultrasound-promoted synthesis, and metal-free synthesis is discussed in this review to provide an outlook of recent advances in the field of thiazole-based chemistry. Green synthetic protocols have several advantages over conventional methods, including shorter reaction times, solvent-free synthesis, ionic liquid–mediated synthesis, low-catalyst loading, minimum use of solvents, and high product yields. Therefore, the significance of thiazole-based chemistry is provided in this review along with their biological advancements. Most of the compounds considered in this review have been interesting due to their significant biological activity. Molecular docking puts forward major interactions of the target compounds with different amino acid residues, which mimic the docking pattern of standard reference drugs. Structure–activity relationship (SAR) studies provide the significance of various substituents linked to the thiazole ring and their effect on concerned biological activity. Thus, herein, we present a review that covers exclusive literature of the past five years, which is helpful for the chemists and biologists working on thiazole-based medicinal chemistry for drug discovery.
Breast cancer (BC) is the most commonly diagnosed malignancy in women globally, accounting for over 11% of all new cancer cases in female patients. Hormone receptor–positive BC relies on estrogen-driven growth, making endocrine therapy a cornerstone of treatment. The standard clinical approach typically involves tamoxifen, a selective estrogen receptor modulator, or aromatase inhibitors (AIs), with the latter generally demonstrating superior efficacy in suppressing tumor progression and reducing the risk of recurrence. Among the various chemical scaffolds explored for AIs, imidazole rings have emerged as particularly promising. Its structural and electronic resemblance to letrozole, a leading nonsteroidal AI—a position that imidazole-based derivatives occupy, makes it a compelling candidate for further development. To the best of our knowledge, this is the first review to systematically consolidate and evaluate synthetic imidazole derivatives as potential AIs by drawing direct comparisons with established reference drugs, primarily letrozole. In addition to discussing structure–activity relationships and biological potency, this review provides a concise overview of key synthetic strategies for constructing imidazole cores, thereby offering a practical resource for medicinal chemists working in anticancer drug discovery.
The increasing accumulation of invasive aquatic plants presents both an environmental challenge and an opportunity for resource recovery. In this study, NaOH-modified M. spicatum biomass was evaluated as a biosorbent for the removal of methylene blue (MB) from aqueous solutions. The modified material was characterized by scanning electron microscopy (SEM) and Fourier transform infrared (FTIR) spectroscopy, which confirmed morphological alterations after alkali treatment and the presence of oxygen-containing functional groups involved in dye uptake. Batch biosorption experiments were conducted to examine the effects of solution pH, biosorbent dosage, contact time, and initial MB concentration. Biosorption equilibrium was most accurately represented by the Langmuir model, yielding a maximum adsorption capacity of 26.26 mg·g−1, whereas kinetic behavior was better explained by the pseudo-second-order model (PSO), indicating that the biosorption process was governed primarily by surface interactions. Intraparticle diffusion analysis further suggested that diffusion contributed to dye uptake but was not the only rate-controlling mechanism. Process variables were subsequently optimized using response surface methodology (RSM) based on a central composite design (CCD). Statistical analysis demonstrated that biosorbent dosage and initial dye concentration exerted the greatest influence on biosorption performance, while contact time had a comparatively limited effect within the investigated experimental domain. The optimized conditions predicted a biosorption capacity of 63.78 mg·g−1. These results demonstrate that chemically modified M. spicatum biomass can be transformed from invasive aquatic waste into an effective biosorbent, providing a sustainable and economically attractive alternative for the treatment of dye-contaminated wastewater.
The green synthesis of transition metal oxide-based nanocomposites using plant extracts eliminates the use of harmful chemicals. Nonbiodegradable dyes and antibiotic resistance are a global health concern. In this study, ZnO-Co3O4 and CuO-Co3O4 nanocomposites were green-synthesized using the Litsea glutinosa leaf extract as a natural reducing agent, and their photocatalytic and antibacterial properties were evaluated. ZnO-Co3O4 showed a narrow bandgap of 1.5 eV, favoring sunlight absorption, while CuO-Co3O4 exhibited a wider bandgap of 3.49 eV, absorbing primarily in the UV range. XRD revealed crystallite sizes of 12.45 nm of ZnO-Co3O4 and 8.93 nm of CuO-Co3O4, and FT-IR confirmed metal-oxygen stretching bands below 600 cm−1. SEM analysis showed spherical ZnO combined with rod-shaped Co3O4 in the ZnO-Co3O4 hybrid, while CuO-Co3O4 formed porous, agglomerated particles. ZnO-Co3O4 resulted in a superior methylene blue degradation of 84.77%, with rate constant, k = 1.05 × 10−2 min−1 under optimized conditions (i.e., 7 ppm dye, 0.6 mg catalyst, pH 11, 180 min), while CuO-Co3O4 offered a 75.59% degradation with k = 0.78 × 10−2 min−1 under the similar conditions which differed only in dye concentration (13 ppm) under sunlight irradiation. The catalysts exhibited moderate antibacterial activity against E. coli and B. cereus, highlighting their potential photocatalytic and antimicrobial applications.
Microalgae are promising for CO2 biofixation and nutrient removal from wastewater, while producing high-value biomass. This study evaluated the mixotrophic cultivation of Chlorella vulgaris using sugarcane vinasse and simulated gas in sequential photobioreactor (PBR) (three PBRs were connected in series, allowing the gas from one reactor to feed into the next). Biomass productivity reached 118.4 mg.L−1.d−1 under 20% vinasse and 2% CO2. Subsequently, the PBRs were coupled in series to increase biomass productivity and enhance CO2 absorption by the culture. By coupling the PBRs, there was an increase in biomass concentration (1430, 1810, and 2190 mg.L−1), and COD removal was 61.42%, with maximum CO2 biofixation reaching 455.21 mg.L−1.d−1. A germination assay with lentil seeds indicated that C. vulgaris has the potential for application to agricultural soils after simultaneously fixing CO2 from flue gases and reducing nutrients from industrial wastewater.
The current study examines the heat transfer and magnetohydrodynamic flow of a Boger tetra-hybrid nanofluid over a stretchable revolving disk subjected to convective boundary conditions and a heat source/sink. In addition, the linear and nonlinear thermal radiation effects are taken into account to determine the heat transfer properties of the fluid flow. The viscoelasticity of the Boger fluid and the dispersion of tetra-hybrid nanoparticles enable the fluid to be used to enhance the thermal conductivity without changing the viscosity. The governing partial differential equations are converted into a coupled nonlinear system of ordinary differential equations with the aid of similarity variables and solved numerically utilizing the Runge–Kutta–Fehlberg’s fourth-fifth order scheme. The analysis shows that the magnetic parameter suppresses radial and tangential velocities due to Lorentz resistance while significantly elevating the temperature distribution. Higher radiation parameter thickens the thermal boundary layer, with nonlinear radiation producing stronger thermal amplification than the linear model. The results show good agreement between the numerical solution and the predicted artificial neural network values. The findings are relevant to polymer extrusion processes, spin-coating technologies, rotating disk reactors, magnetic cooling devices, and advanced thermal management systems where precise regulation of heat and flow in viscoelastic nanofluids is required.
Antimicrobial-resistant infections are a major public health concern that requires the development of novel and alternative therapeutic approaches. Green synthesis of metal and metal oxide nanoparticles (NPs) using fungi is one of the most promising methods for nano-manufacturing. An innovative and cost-effective way to produce metal oxide NPs involves the use of endophytic fungi sourced from potential therapeutic plants. In the present study, biosynthesis of zinc oxide (ZnO) and silver (Ag) NPs was carried out using endophytic fungus Aspergillus sp. These NPs were characterized by ultraviolet–visible (UV–vis) spectrophotometry, X-ray diffraction (XRD) analysis, Fourier transform infrared (FTIR) spectroscopy, and energy-dispersive X-ray spectroscopy (EDS). The XRD analysis shows that the NPs are crystalline with average particle sizes of 75 and 49 nm for ZnO and Ag NPs, respectively. The antimicrobial activities of ZnO and Ag NPs were evaluated against multidrug-resistant bacteria, including Salmonella typhi, Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus, Klebsiella pneumoniae, Enterococcus faecium, and methicillin-resistant S. aureus (MRSA). The minimum inhibitory concentration (MIC) of Ag NPs was 0.62 µg/mL against MRSA, while ZnO NPs exhibited strong activity against P. aeruginosa with MIC values ranging from 0.16 to 0.31 µg/mL. Mechanistic studies indicated that the antibacterial action involved bacterial membrane disruption and DNA damage, as evidenced by DNA fragmentation assays. The controlled-size NPs synthesized in this study highlight the potential of fungal-mediated green synthesis as a viable, scalable alternative to traditional chemical methods, offering advantages such as reduced environmental impact and enhanced biocompatibility. These findings underscore the promise of biosynthesized ZnO and Ag NPs in combating antibiotic-resistant infections with the least toxic effects.
Microplastics (MPs) and nanoplastics (NPs) have emerged as significant anthropogenic pollutants. They are garnering increasing scientific and public scrutiny due to their pervasive presence in the environment, drinking water, and food, which raises serious concerns regarding their effects on ecological systems and human health. The complexity and heterogeneity of these particles in size, shape, density, polymer type, and surface characteristics complicate this task. Addressing the rapid technical innovation and the surge of new methods, this review consolidates recent advances in chemical and hybrid remediation of MPs and NPs and furnishes a thorough discussion on the recent advancements in the remediation techniques of MPs and NPs, targeting chemical processes for their capture and degradation. Chemical approaches include electrochemical, photochemical, and thermal methods of treatment, and each of them is presented with a basic understanding and a critical analysis of their effectiveness. Additionally, the review stresses the development of integrated processes for synergistic MP/NP removal efficiency of multiple methods applied in tandem. Finally, an assessment of the currently existing knowledge gaps and prospective future perspectives for the development of MP/NP remediation and management has been conducted, identifying challenges and opportunities that lie ahead. Key identified knowledge gaps include material–plastic interactions under varying environmental conditions, reliance on controlled laboratory experiments, and operational issues such as catalyst optimization, nanomaterial aggregation, recovery difficulties, and emission risks in waste-to-energy processes. Also, the potential secondary toxicity from degradation by-products remains largely unassessed. Future research should prioritize scalable, environmentally safe treatment technologies validated under realistic conditions. Advancing standardized global protocols, shared data infrastructures, and interdisciplinary approaches supported by AI tools will be critical for improving monitoring, technology optimization, and policy development to mitigate MP/NP pollution.
This study investigated the stability of a paediatric dihydroartemisinin (DHA)–piperaquine (PPQ) powder for reconstitution (DHP) available in Ghana, addressing concerns about nonadherence to recommended refrigeration and the use of various water sources for reconstitution. A rapid isocratic reversed-phase HPLC method was developed and validated for the quantitative determination of DHA and PPQ, using artemether as the internal standard. Reconstituted DHP powder with water from various sources was stored under refrigeration (5 ± 3°C) and ambient conditions (30 ± 2°C/75 ± 5%) and analysed over 96 h. The analysis showed that DHA was not stable under ambient conditions, undergoing degradation regardless of the water source, whereas PPQ remained stable. Conversely, both DHA and PPQ were stable when stored in a refrigerator. The source of water used for reconstitution had no remarkable effect on the stability of either DHA or PPQ within the 96-h study period. The study concluded that refrigeration is crucial for maintaining the stability of reconstituted DHP, and the developed HPLC method is suitable for routine quality assessment.
Triple negative breast cancer (TNBC) remains a leading cause of cancer-related mortality among women, creating an urgent need for new therapeutic strategies. This study aims to design potential PD-L1 inhibitors using an in silico approach, integrating molecular docking with quantitative structure–activity relationship (QSAR) modeling in the discovery of promising candidates for immunotherapy in TNBC. Around 12 compounds were selected based on binding affinity equal to or greater than 9.5 kcal/mol. Binding analysis was done to select a lead compound. The reference ligand exhibited a binding affinity of −7.1 kcal/mol at the PD-1/PD-L1 interface, whereas the selected compound 3 with improved binding affinity (−13.4 kcal/mol) showed key interactions with critical residues Tyr56, Met115, Ala121, and Asp122, suggesting a comparatively stronger predicted binding affinity toward the PD-L1 interface relative to the reference compound, within the limitations of docking-based evaluation. The compound 3-7DY7 complex demonstrated enhanced stability during 100 ns molecular dynamics (MD) simulations, maintaining low RMSD and strong hydrogen–bond interactions, supported by a favorable MM-GBSA binding free energy (−118.994 kcal/mol). Compound 3 exhibited a slightly higher HOMO energy (−0.184 eV) compared to reference (−0.219 eV), indicating a greater ability to donate electrons. Consequently, compound 3 also showed a higher nucleophilicity index (N = 8.935 eV), suggesting that it is more susceptible to electrophilic attack. Based on the QSAR analysis, the calculated pIC50 value of compound 3 was 8.8. The QSAR modeling (R2 = 0.974, RMSE = 0.244, MAE = 0.167) confirmed robust predictive capacity. These results highlight compound 3 as a promising inhibitor of PDL-1. This candidate could be prioritized for subsequent chemical synthesis and in vitro bioassays to confirm the computational findings.
This comprehensive study focused on producing activated carbon from waste tires via pyrolysis and chemical activation and subsequently investigating its thorough potential for the removal of the cytotoxic cancer drug olaparib from aqueous solutions. The physicochemical attributes of the synthesized activated carbon, including its surface morphology, pore structure, and chemical properties, were meticulously characterized using SEM, BET, and pHpzc analyses, respectively. The influence of critical operational parameters—such as adsorbent dose, solution pH, initial concentration, and contact time—on the adsorption efficiency was systematically examined. Optimal conditions were successfully established as a 90 mg/50 mL adsorbent dose, a pH of 7, an initial concentration of 50 mg/L, and a contact duration of 120 min. Kinetic analysis indicated that the adsorption followed a pseudo-second-order kinetic model, suggesting the involvement of strong surface interactions and specific affinity between olaparib molecules and the activated carbon. The equilibrium data exhibited an excellent fit with the Langmuir isotherm model, leading to a calculated maximum adsorption capacity of 31.36 mg/g. Thermodynamic evaluation confirmed that the process was both spontaneous (ΔG < 0) and feasible, characterized by an endothermic nature (ΔH = 9.95 kJ/mol) and increased randomness (ΔS = 54.47 J/mol K). Reusability studies demonstrated that the activated carbon retains significant adsorption performance over five consecutive cycles, maintaining a regeneration efficiency of 68.9% at the end of the fifth cycle, which highlights its practical application potential and long-term sustainability. These findings collectively underscore the substantial potential of waste tire–derived activated carbon as a cost-effective and highly efficient adsorbent for eliminating pharmaceutical contaminants from aquatic environments.
With growing industrialization releasing large amounts of organic pollutants, nanoparticles have emerged as effective tools for their remediation due to their unique properties. This study focuses on the synthesis of tyrosine-assisted synthesis of ZnO and Co/ZnO nanocomposites with varying cobalt concentrations (1%, 3%, and 5%). During the reaction process, L-tyrosine acted as both a shape-directing agent and a reducing agent for cobalt ions. Various characterization techniques, including Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), UV-visible spectroscopy, and X-ray diffraction (XRD), were employed to analyze the morphological and chemical properties of the synthesized nanocomposites. The tyrosine-assisted nanocomposites were evaluated as photocatalysts for the degradation of methylene blue and crystal violet dyes. The effects of key parameters, such as reaction time, catalyst concentration, and pH, on photocatalytic activity were systematically studied. Photocatalytic degradation of methylene blue and crystal violet dyes increased under sunlight irradiation as a function of Co2+ cation concentration. The maximum degradation efficiency was observed at pH 10 with a catalyst concentration of 4 mg/mL, in 165 min for methylene blue (92.5%) and 105 min for crystal violet (92.6%). The photocatalytic performance results indicated that the degradation efficiency of Tyr-Co/ZnO was significantly higher than that of undoped Tyr-ZnO. Furthermore, kinetic studies revealed that the overall degradation process followed a pseudo-second-order reaction mechanism for both dyes.
Tetrabromobisphenol A (TBBPA) is a widely used flame retardant that has garnered increasing attention due to its potential adverse environmental and health impacts. Recent evidence has highlighted its possible hepatocarcinogenic potential; however, the underlying molecular mechanisms remain poorly understood. This study aims to systematically investigate the hepatocarcinogenicity of TBBPA using an integrative approach combining network toxicology and molecular docking. One hundred and forty-three common targets linking TBBPA to liver cancer were identified through integrated analysis of multiple databases, including GeneCards, OMIM, and STITCH. Using the STRING database and Cytoscape software, 34 candidate targets were screened and the protein–protein interaction (PPI) network was constructed. Functional enrichment analyses revealed that these targets are significantly implicated in key pathways associated with hepatocarcinogenesis, including the PI3K–Akt signaling pathway and proteoglycans in cancer. Least Absolute Shrinkage and Selection Operator (LASSO) regression analysis identified four core targets—Annexin A5 (ANXA5), glutathione-disulfide reductase (GSR), cyclin-dependent kinase 2 (CDK2), and FYN proto-oncogene, Src family tyrosine kinase (FYN)—which were validated to be significantly associated with liver cancer prognosis. Molecular docking suggested putative stable binding interactions between TBBPA and these core targets in silico. Our work not only provides computational insights into potential mechanisms underlying the hepatocarcinogenicity of TBBPA but also establishes a theoretical foundation for future diagnostics and interventions for diseases associated with TBBPA exposure.
Good homogeneity is a critical guarantee for the accuracy of certified reference material values. X-ray fluorescence spectrometry (XRF) is widely used for the homogeneity testing of geochemical reference materials due to its simple sample preparation and high analytical precision. However, the conventional sample mass required for XRF analysis is relatively large, making its feasibility for small sample sizes controversial. In this study, we customized a Pt–Au crucible with a bottom diameter of 12 mm, matched the XRF sample holder mask to a 12-mm diameter, and set the view field stop to 10 mm. Meanwhile, the sample preparation and instrumental measurement parameters were comprehensively optimized, and the XRF analysis method based on fusion with a 0.1 g sample size was established. Twelve parallel samples were prepared, and the relative standard deviations (RSDs) were calculated to evaluate the method’s precision. Homogeneity testing of major components was performed on four soil and stream sediment reference materials. For each reference material, 15 bottles were randomly selected to test the between-bottle homogeneity, and two samples from each bottle were chosen to test the within-bottle homogeneity. Ten major components (SiO2, Al2O3, TFe2O3, MgO, CaO, Na2O, K2O, MnO, TiO2, and P2O5) were determined, and the data were statistically analyzed using one-way analysis of variance (ANOVA) F-test. The results showed that the RSDs of the fusion method ranged from 0.2% to 6.2%. P2O5 exhibited the maximum RSD of 6.2%, while Na2O also presented relatively high RSDs among the measured components. The precision of the proposed method was slightly lower than that of reported methods using conventional sample amounts but superior to those using smaller sample amounts. The F-test results confirmed that the major components in the four reference materials were homogeneous. This work successfully verifies the feasibility of XRF with a 0.1 g sample size for the homogeneity testing of major components in reference materials with soil and stream sediment matrices, providing a reliable basis for the efficient application of XRF in the development of reference materials.
