Weili Yu,Yan Tian,Mengyu Guo,Shuping Tong,Chengshuai Li,Bingjie Zhang,Yongqiang Ma
Imidazolinone herbicides such as imazethapyr (IMT) pose potential ecological risks due to their high mobility and ecotoxicity. This study synthesized the bismuth-based photocatalyst BiOIO3via a facile hydrothermal method and systematically characterized its physicochemical properties. BiOIO3features a 2D lamellar structure, pure phase composition, and a built-in internal polarization electric field that efficiently separates photogenerated electron–hole pairs. Photocatalytic experiments exhibited that BiOIO3achieved 84.5% elimination of IMT, with a rate constant 66 times higher than that of TiO2(Rutile). Mechanistic studies revealed that photogenerated electrons (e−), holes (h+), and superoxide radicals (·O2−) are the primary reactive species. HPLC-MS/MS identified key intermediates, and QSAR-based toxicity prediction showed reduced mutagenicity for most intermediates. Importantly, BiOIO3effectively eliminated five imidazolinone herbicides simultaneously. This work highlights BiOIO3as a promising photocatalyst for efficient and practical remediation of imidazolinone herbicide-contaminated water.
In this work, we determined the solubility of imazapyr in twelve mono organic solvents by gravimetric method over the temperature ranging from 283.15 K to 323.15 K at atmospheric pressure, and the results show that the equilibrium solubility is positively correlated with temperature in all solvents. Meanwhile, Hirshfeld surface analysis and molecular electrostatic potential surface were severally employed to probe into the intermolecular interactions and the overall charge distribution of imazapyr, the estimated results indicate that H···H and O···H contacts obviously predominate among all contact interactions and imazapyr has great hydrogen bonding donor and acceptor capacities. Besides, we investigated the effects of physicochemical properties of solvents on dissolution behaviors and found that solvent polarity plays a decisive role in the solubility of imazapyr in most cases. Molecular dynamic (MD) simulations were further applied to interpret the solute-solvent interactions behind different solubility behaviors of imazapyr. Additionally, the experimental solubility values were well correlated by the modified Apelblat equation, λh equation as well as NRTL model, respectively. And all of the ARD% values are less than 3%, indicating that the three thermodynamic models all achieve the perfect fitting performance. Finally, the mixing thermodynamic properties including ∆ mix G 0 , ∆ mix H 0 , and ∆ mix S 0 were calculated based on the NRTL model. The results suggest that the mixing process is spontaneous, exothermic and entropy driven as well.
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