Journal of Molecular Liquids最新文献

{"title":"Optimized Hansen solubility parameters method for pharmaceutical solids: O-HSP-pharm","authors":"Julian Ticona-Chambi ,&nbsp;Erivelton N. Carvalho ,&nbsp;Edvaldo A. Almeida ,&nbsp;Ana M.E. Santo ,&nbsp;Lourdes Infantes ,&nbsp;Silvia L. Cuffini","doi":"10.1016/j.molliq.2026.129267","DOIUrl":"10.1016/j.molliq.2026.129267","url":null,"abstract":"<div><div>Solubility is a key physical chemical property of pharmaceutical compounds, relevant not only for research studies but also for industrial processes. Therefore, solvent selection represents a critical step in the development of new pharmaceutical formulations and in the manufacturing of pharmaceutical products. According to the International Conference on Harmonization (ICH), solvent selection in these processes must be carefully evaluated and scientifically justified, highlighting the requirement for efficient methods to assist in this process. The Hansen Solubility Parameters (HSP) and its corresponding solubility sphere provide a theoretical framework for understanding the solubility behavior of compounds in different solvents. Although HSP were originally developed for polymer systems, their application to small molecules often requires adjustments or complementary experimental validation to achieve accurate predictions. For this reason, this study aimed to develop and evaluate an optimized method based on the HSP theory and experimental measurements, applied in small molecules drug. A set of eighteen molecules, including APIs, bioactive molecules, and coformers, were analyzed. The theoretical HSP and Hansen solubility sphere values were calculated using the Group Contribution method through the HSPmol software. Then, qualitative solubility information of forty-five representative solvents commonly used in the pharmaceutical industry, was input into HSPmol software, to optimize the HSP and solubility sphere values, using a desirability function. The results demonstrated that the O-HSP-pharm method reduced the overall error and improved the representativeness of the dissolved sphere. The Total Error value obtained with the optimization method was lower than that of the theoretical model, indicating higher predictive accuracy. Moreover, the results indicate that it is necessary to provide qualitative solubility information for at least 25 solvents to HSPmol in order to obtain a robust and representative solubility sphere. The optimized method provided useful solubility data, clearly identifying the best solvents for dissolving small molecules. These findings underscore the strong potential of the O-HSP-pharm method as a robust and reliable tool to guide experimental procedures and formulation design within the pharmaceutical field.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129267"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering the viscoelastic and adhesive properties of mucosa-mimetic poly(vinyl alcohol)/mucin hydrogels to model the small intestinal mucosa","authors":"Kata Szayly ,&nbsp;Gergely Stankovits ,&nbsp;András Szilágyi,&nbsp;Benjámin Gyarmati","doi":"10.1016/j.molliq.2026.129266","DOIUrl":"10.1016/j.molliq.2026.129266","url":null,"abstract":"<div><div>Mucoadhesive formulations can improve the bioavailability of active ingredients in a patient-friendly manner compared to conventional, non-adhesive dosage forms. However, evaluating mucoadhesive performance is highly challenging on ex vivo samples due to the natural variability and storage difficulties of biological samples, thus mucosa-mimetic materials are becoming increasingly important for the robust, in vitro prediction of mucoadhesive properties. In this work, we prepared mucosa-mimetic hydrogels with closer resemblance in adhesive and viscoelastic properties to those of porcine small intestinal mucosa compared to previous models. To this end, we re-designed our previously developed mucin-containing poly(vinyl alcohol) (muc/PVA) hydrogel model, synthesized via the freeze-thaw method. Our approach has two key elements: minimizing the number of freeze-thaw cycles and tailoring the mechanical properties by the mucin content in the hydrogels. The adhesion on the mucosa-mimetic hydrogels was tested by using tablets of mucoadhesive excipients with highly dissimilar physicochemical properties: hydroxypropyl methylcellulose, slightly cross-linked poly(acrylic acid), and chitosan. The model hydrogels were able to differentiate the tablets in terms of their adhesion, and it was also possible to control the strength of adhesion by changing the mucin content of the hydrogels. Furthermore, muc/PVA hydrogels with a specific mucin content (6.5 wt%) displayed satisfactory similarity in viscoelasticity and adhesion towards all polymer tablets to small intestine, thus the studied range of muc/PVA hydrogels can be useful models in early development steps of novel mucoadhesive dosage forms.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129266"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Feаtures оf the interасtiоn оf sulfо derivаtives оf mоnоheteryl-substituted pоrphyrins with BSА аt different pH","authors":"Nаtаlyа Sh. Lebedevа ,&nbsp;Elenа S. Yurinа ,&nbsp;Sаbir S. Guseinоv ,&nbsp;Аleksey N. Kiselev ,&nbsp;Mikhаil А. Lebedev ,&nbsp;Irinа А. Skоrоbоgаtkinа ,&nbsp;Sergey А. Syrbu","doi":"10.1016/j.molliq.2026.129265","DOIUrl":"10.1016/j.molliq.2026.129265","url":null,"abstract":"<div><div>The prасtiсаl useful prоperties оf sulfо derivаtives оf pоrphyrins depend signifiсаntly оn pH. Fоr exаmple, саnсer сells hаve а mоre асidiс envirоnment (pH = 5.5) соmpаred tо nоrmаl сells (pH = 7.2). The effeсt оf pH (5.5 ≤ pH ≤ 6.5 аnd 7.4) оn the соmplexing аbility tоwаrds BSА аnd the phоtосаtаlytiс асtivity оf sulfо-substituted pоrphyrins соntаining а hydrоphоbiс peripherаl substituent (а residue оf benzоthiаzоle, benzimidаzоle аnd benzоxаzоle) wаs studied.</div><div>Ассоrding tо аbsоrptiоn аnd fluоresсenсe speсtrоsсоpy, it wаs fоund thаt аt pH = 7.4, pоrphyrins in mоnоmeriс fоrm bind tо prоtein. The lосаlizаtiоn оf pоrphyrins inside the prоtein glоbule wаs prоven by IR speсtrоsсоpy, thermосhemiсаl аnаlysis, stаtiоnаry аnd time-resоlved fluоrimetry. It wаs fоund thаt the соmplexаtiоn оf pоrphyrins with BSА leаds tо аn inсreаse in the prоpоrtiоn оf disоrdered struсtures аnd β-sheets аnd а deсreаse in the thermаl resistаnсe оf prоtein. Phоtоirrаdiаtiоn оf соmplexes оf BSА with pоrphyrins led tо оxidаtiоn оf prоtein struсtures.</div><div>In the rаnge оf 5.5 ≤ pH ≤ 6.5 pоrphyrins exist in the fоrm оf H-self-аssосiаtes thаt аre nоt destrоyed when interасting with BSА; pоrphyrins dо nоt саuse сhаnges in the seсоndаry struсture оf the prоtein, but inсreаse its thermаl resistаnсe by 10°С. Аnаlysis оf phоtосаtаlytiс асtivity shоwed thаt pоrphyrin lоses its аbility tо phоtо-оxidize prоteins in weаkly асidiс envirоnments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129265"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Elucidating the inhibitory potential of berberine chloride against PIM-1 kinase for anticancer therapeutics","authors":"Aanchal Rathi ,&nbsp;Mohammad Saddam Khan ,&nbsp;Zehra ,&nbsp;Saba Noor ,&nbsp;Tanzeel Khan ,&nbsp;Faheem Ahmad ,&nbsp;Md. Imtaiyaz Hassan ,&nbsp;Mohammad Mahfuzul Haque","doi":"10.1016/j.molliq.2026.129302","DOIUrl":"10.1016/j.molliq.2026.129302","url":null,"abstract":"<div><div>Berberine chloride, a natural isoquinoline alkaloid, has been investigated as a potential inhibitor of PIM-1 kinase, an oncogenic target implicated in drug resistance and cancer progression. ADMET and bioactivity profiling demonstrated high gastrointestinal absorption, favorable physicochemical properties, adherence to the Lipinski rule of five, and a bioavailability score above 50%, supporting its drug-like potential. Molecular docking study revealed a strong binding of berberine chloride within the binding pocket of PIM-1, which possesses an affinity of −9.1 kcal/mol, stabilized by hydrogen bonds, van der Waals interactions, and pi contacts with key catalytic residues. Kinase inhibition assay confirmed activity with an IC₅₀ of 57.2 μM. Binding affinity was further validated through fluorescence quenching (<em>Ka</em> = 1.7 × 10⁶ M⁻¹) and isothermal titration calorimetry, which indicated spontaneous, enthalpy-driven interactions. A proliferation assay in MCF-7 breast cancer cells demonstrated concentration-dependent inhibition, with an IC₅₀ of 162.3 ± 17 μM, underscoring its anticancer potential. Molecular dynamics simulations over 200 ns showed minimal structural deviations, stable compactness, and consistent hydrogen-bond patterns in the PIM-1-berberine chloride complex. Secondary-structure dynamics and principal component analysis confirmed the preservation of structural integrity and stabilized conformational states. MMPBSA analysis further indicated a favorable binding free energy (−14.91 kJ/mol), reflecting stable and energetically favorable interactions. Together, these results demonstrate that berberine chloride exhibits consistent computational and experimental evidence of PIM-1 inhibition and anticancer activity, supporting its role as a promising scaffold for future drug development.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129302"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile fabrication of poly(tricholorotriazine-tannic acid) nanosphere and its rapid removal feature towards lead ions","authors":"Kun Zhao ,&nbsp;Jianxue Li ,&nbsp;Ke Meng ,&nbsp;Lei Tan ,&nbsp;Zhimin Chen ,&nbsp;Jiafu Chen ,&nbsp;Shaohua Liu ,&nbsp;Jianwei Fu","doi":"10.1016/j.molliq.2026.129308","DOIUrl":"10.1016/j.molliq.2026.129308","url":null,"abstract":"<div><div>The presence of Pb²⁺ in water systems poses potential dangers to the environment and public health, and developing efficient adsorbents is a feasible solution to the predicament. Herein, a cross-linked poly(tricholorotriazine-tannic acid) (TCA) nanosphere has been facilely prepared through one-step precipitation polymerization. The microstructure of TCA was well analyzed by TEM, SEM, FT-IR, XRD, TGA and N₂ sorption and its adsorption performance for aqueous Pb²⁺ was systematically evaluated. Results showed that TCA owned a hard spherical structure with size of about 250 nm and specific surface area of 22.3 m² g⁻¹. The adsorption capacity of TCA for Pb²⁺ in 50 mg L⁻¹ lead nitrate solution could be up to 136.3 mg g⁻¹ at pH = 5 and 298 K. The adsorption rate is extremely fast, completing 91% of the equilibrium adsorption capacity within one minute. After five cycles of adsorption-desorption, the TCA nanospheres still maintained a high adsorption capacity of 109 mg g⁻¹ for Pb²⁺. Adsorption kinetics and isotherm analysis suggested that the removal of Pb²⁺ by TCA followed the pseudo-second-order dynamics model and the Langmuir isotherm model. Thermodynamic parameters revealed that the Pb²⁺ removal process was spontaneous and endothermic in nature. The plausible removal mechanism could be attributed to coordination, chemical bonding and ion exchange between TCA and Pb²⁺.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129308"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2,1,3-benzothiadiazole-based probe exhibits inverted fluorosolvatochromism and aggregation-induced emission","authors":"Samara de Quadros ,&nbsp;Gleiston G. Dias ,&nbsp;Daniel F. Pietezak ,&nbsp;Robson S. Oliboni ,&nbsp;Vanderlei G. Machado","doi":"10.1016/j.molliq.2026.129270","DOIUrl":"10.1016/j.molliq.2026.129270","url":null,"abstract":"<div><div>Fluorosolvatochromic compounds are widely employed as probes for analyzing pure and mixed solvents, as their fluorescence emission wavelength and intensity vary with solvent environment. The 2,1,3-benzothiadiazole (<strong>BTD</strong>) nucleus is an attractive fluorophore for designing such probes, yet its fluorosolvatochromic behavior has not been systematically explored. Here, we report the synthesis and photophysical characterization of a novel <strong>BTD</strong>-based donor–π–acceptor probe (compound <strong>1</strong>), featuring a triphenylamino (TPA) substituent and a terminal alkynyl group. Optical properties were examined in a broad set of pure organic solvents and alcohol–water mixtures. The probe displays reverse fluorosolvatochromism, with an initial bathochromic shift in less polar solvents followed by a hypsochromic shift as polarity increases. This reversal is influenced by the terminal alkynyl group, which interacts with oxygenated solvents through hydrogen bonding, modulating excited-state stabilization and the emission response. Theoretical calculations indicate that the visible band arises from π–π* electronic transitions. The probe is fluorescent in the solid state, shows negligible emission in ethanol, is insoluble in water, and exhibits strong fluorescence in ethanol/water mixtures. These features support the aggregation-induced emission (AIE), promoted by the TPA unit. These findings provide new insights into the interplay between solvent environment, molecular structure, and aggregation in <strong>BTD</strong>-based systems, highlighting their potential for sensing, imaging, and materials science applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129270"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of amino acid ([HIS]−) and [NTf2]− anions in CO2 capture by phosphonium- and ammonium-based dicationic ionic liquids: combined COSMO-RS and DFT analyses","authors":"Samaneh Farhadi,&nbsp;Mehrangiz Torkzadeh,&nbsp;Majid Moosavi","doi":"10.1016/j.molliq.2026.129311","DOIUrl":"10.1016/j.molliq.2026.129311","url":null,"abstract":"<div><div>In this study, the CO₂ capture potential of dicationic ionic liquids (DILs) based on ammonium and phosphonium cations paired with either histidine ([HIS]⁻) amino acid or [NTf₂]⁻ anions was systematically investigated using combined COSMO-RS and DFT analyses. COSMO-RS simulations of physicochemical and thermodynamic properties—including vapor pressure, density, Henry's law constant, gas selectivity, and activity coefficients—demonstrate that [HIS]-based DILs exhibit lower vapor pressures, higher thermal and chemical stability, enhanced CO₂ solubility, and superior selectivity over H₂, CO, and CH₂, particularly in systems containing the [N₄₄₄₄-R-N₄₄₄₄][HIS]₂ dication. DFT studies reveal that the anion's chemical structure critically governs CO₂ absorption: [HIS]-DILs form strong hydrogen bonds with CO₂, resulting in higher interaction energies, shorter intermolecular distances, and improved thermodynamic efficiency compared to [NTf₂]-based systems. These observations are corroborated by frontier molecular orbital analyses, quantum descriptors, and QTAIM calculations, confirming the stronger chemical reactivity and hydrogen-bonding interactions of [HIS]-functionalized DILs. The synergistic effect of dicationic structures with amino acid-functionalized anions maximizes CO₂ capture while enhancing biocompatibility, stability, and environmental friendliness. These findings provide a molecular-level understanding that can guide the rational design of next-generation ionic liquids as efficient, cost-effective, and environmentally sustainable CO₂ capture agents across industrial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129311"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Locally concentrated electrolytes for aluminum-sulfur metal batteries: a molecular dynamics study","authors":"Stefano Russo ,&nbsp;Alessandro Azzali ,&nbsp;Enrico Bodo","doi":"10.1016/j.molliq.2026.129310","DOIUrl":"10.1016/j.molliq.2026.129310","url":null,"abstract":"<div><div>Aluminum–sulfur (Al<img>S) batteries are a promising alternative to conventional lithium-ion systems due to the greater abundance, safety, and sustainability of aluminum. However, the development of compatible electrolytes remains a critical issue. In this work, we present a molecular dynamics study of two classes of acidic electrolytes based on AlCl₃ diluted with different concentrations of 1,2-difluorobenzene (dFBn): the first contains an ionic liquid (EMIM); the second is based on a deep eutectic solvent with urea. The results show that the EMIM-based electrolyte maintains a homogeneous structure, with weak interactions between neutral and charged species and high ionic mobility while the urea-based electrolyte exhibits pronounced nanoscale segregation, with the formation of distinct domains and strong association between urea and [AlCl₂]⁺ ions, leading to reduced mobility.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129310"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Immiscible oil/water systems in hydrophobic porous media in the presence of dicarboxylic acids","authors":"Mstislav V. Kirillov,&nbsp;Anastasia A. Sizova,&nbsp;Vladimir V. Sizov","doi":"10.1016/j.molliq.2026.129321","DOIUrl":"10.1016/j.molliq.2026.129321","url":null,"abstract":"<div><div>Molecular dynamics simulations were performed to study the influence of a series of α,ω-dicarboxylic acids on the behavior of <em>n</em>-decane–water systems in hydrophobic confinement. Acids with a cyclic backbone (benzene-1,4-dicarboxylic and cyclohexane-1,4-dicarboxylic) did not succeed in altering the shapes of the liquid phases. The acid with the longest hydrocarbon chain (1,10-decanedioic) demonstrates some surfactant-like properties along with the ability to consistently alter the shape of the interface between the two immiscible liquids. Two acids with shorter hydrocarbon chains (1,8-octanedioic and 1,6-hexanedioic) can be viewed as an intermediate case, since both one- and two-cylinder morphologies of the liquid–liquid interface occur for these additives. The acid with the shortest hydrocarbon chain (1,4-butanedioic) does not have a significant effect on the shapes of the liquid phases. The ability to alter the morphology of the liquid–liquid interface might be related to the structural features of the aggregates formed by molecules of dicarboxylic acids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129321"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of new poly(acrylamide-co-acrylonitrile) hydrogel: physicochemical characteristics and affinity for metals/metalloids/herbicides in mono- and bi-sorbate aqueous systems","authors":"Agnieszka Tomczyk-Nazarczuk ,&nbsp;Olena Siryk ,&nbsp;Marcin Kuśmierz ,&nbsp;Iwona Komaniecka ,&nbsp;Yurii Samchenko ,&nbsp;Izabela Polowczyk ,&nbsp;Katarzyna Szewczuk-Karpisz","doi":"10.1016/j.molliq.2026.129237","DOIUrl":"10.1016/j.molliq.2026.129237","url":null,"abstract":"<div><div>Water and soil pollution with toxic substances can cause potent damage to natural ecosystems and human health. It is thus important to develop material that can effectively capture various impurities and facilitate environmental remediation. In this study, poly(acrylamide-<em>co</em>-acrylonitrile) hydrogel (HG) was fabricated and characterized by FTIR, XPS, thermal analysis, and swelling degree. Furthermore, systematic sorption studies were performed to evaluate hydrogel affinity for copper (Cu), cadmium (Cd), arsenic (As), selenium (Se), diuron (D), and glyphosate (G) in both mono- and bi-sorbate (with two different pollutants) systems. Sorption efficiency of the solid was also examined in the presence of water-soluble macromolecular compounds, that is, anionic polyacrylamide (AN), cationic polyacrylamide (CT), and bacterial exopolysaccharide (EPS). The performed analyses suggested that chelation/coordination, surface complexation, electrostatic attraction, hydrogen bonding, and van der Waals forces played a key role in the sorption of impurities. The examined hydrogel was of great capacity towards glyphosate, allowing for the binding of 99.99 % of this toxic plant protection product, especially in the bi-sorbate systems with metals and metalloids. The investigated material also bound great amounts of diuron, especially in the solutions with As or Se. Even 89.55 % were sorbed in such cases. Low desorption degrees in the range of 8.9–11.87 %, noted in the selected systems, confirmed the strong affinity of herbicides for HG. Therefore, the developed poly(acrylamide-<em>co</em>-acrylonitrile) hydrogel can be considered as an effective material for removing toxic plant protection products from water–soil environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129237"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}