Experimental insights and modeling innovations: Deciphering Fe(VI) oxidation in imidazole ionic liquids through QSAR and RFR.

In this investigation, we conducted a detailed analysis of the oxidation of 16 imidazole ionic liquid variants by Fe(VI) under uniform experimental setups, thereby securing a dataset of second-order reaction rate constants (kobs). This methodology ensures superior data consistency and comparability over traditional methods that amalgamate disparate data from varied studies. Utilizing 16 chemical structural parameters obtained via Density Functional Theory (DFT) as descriptors, we developed a Quantitative Structure Activity Relationship (QSAR) model. Through rigorous correlation analysis, Principal Component Analysis (PCA), Multiple Linear Regression (MLR), and Applicability Domain (AD) evaluation, we identified a pronounced negative correlation between the molecular orbital gap energy (Egap) and kobs. MLR analysis further underscored Egap as a pivotal predictive variable, with its lower values indicating heightened oxidative reactivity towards Fe(VI) in the ionic liquids, leading the QSAR model to achieve a predictive accuracy of 0.95. Furthermore, we integrated an advanced machine learning approach - Random Forest Regression (RFR), which adeptly highlighted the critical factors influencing the oxidation efficiency of imidazole ionic liquids by Fe(VI) through elaborate decision trees, feature importance assessment, Recursive Feature Elimination (RFE), and cross-validation strategies. The RFR model demonstrated a remarkable predictive performance of 0.98. Both QSAR and RFR models pinpointed Egap as a key descriptor significantly affecting oxidation efficiency, with the RFR model presenting lower root mean square errors, establishing it as a more reliable predictive tool. The application of the RFR model in this study significantly improved the model's stability and the intuitive display of key influencing factors, introducing promising advanced analytical tools to the field of environmental chemistry.

Transformation and Degradation of PAH Mixture in Contaminated Sites: Clarifying Their Interactions with Native Soil Organisms.

Soil contamination of polycyclic aromatic hydrocarbons (PAHs), especially caused by the mixture of two or more PAHs, raised great environmental concerns. However, research on the migration and transformation processes of PAHs in soils and their interactions with native communities is limited. In this work, soil samples from uncontaminated sites around the industrial parks in Handan, Hengshui, and Shanghai were artificially supplemented with three concentrations of anthracene (Ant), 9-chloroanthracene (9-ClAnt), benzopyrene (BaP), and chrysene (Chr). Ryegrass was planted to investigate the degradation of PAHs and its interaction with native soil organisms in the constructed ryegrass-microbe-soil microcosmic system. The bacterial and fungal communities in soil were affected by PAHs; their species diversity and relative abundance changed after exposure to different concentrations of PAHs, among which Lysobacter, Bacillus, Pseudomonas, and Massilia bacteria were correlated to the degradation of PAHs. On the 56th day, the contents of BaP, Chr, and Ant decreased with the degradation process, while the degradation of 9-ClAnt was limited. Nineteen intermediates, including hydroxylation and carboxylated compounds, were identified. The present research would help clarify the potential interactions between PAHs and native organisms in contaminated sites, providing fundamental information for evaluating the transformation risks of PAHs in the natural environment.

Insights into the Synergistic Removal of Copper(II), Cadmium(II), and Chromium(III) Ions Using Modified Chitosan Based on Schiff Bases-g-poly(acrylonitrile).

Chitosan has received broad consideration as an adsorbent for all pollutants because of its low cost and great adsorption potential. However, its shortcomings, including sensitivity to pH, poor thermal stability, and poor mechanical strength, limit its use. The functional groups of chitosan can be modified to enhance its performance by the grafting technique and Schiff base modification. The grafting process used acrylonitrile (Ch-g-PAN) as a monomer and potassium persulfate as an initiator. After that, the modification via preparation of the Schiff base reaction using salicylaldehyde (Ch-g-Sch I) and P-anisaldehyde (Ch-g-Sch II) was carried out. The synthesized copolymers were detailed and characterized through several spectroscopic and microscopic techniques including infrared spectroscopy, scanning electron microscopy, and X-ray diffraction. In addition, Ch-g-Sch I and Ch-g-Sch II were applied in the removal of different metal ions such as Cu2+, Cd2+, and Cr3+. The maximum adsorption capacity of Ch-g-Sch I for Cd2+ was 183.7 mg g-1 in 24 h, while in the case of Ch-g-Sch II, the maximum adsorption capacity for Cd2+ was improved to 322.9 mg g-1 for the same time. Moreover, adsorption thermodynamic analysis displays that the all ion adsorption process was not random and the pseudo-second-order model fitted with experimental results. Finally, Ch-g-Sch I and Ch-g-Sch II were applied as designs for industrial wastewater treatment with significant efficiency.

Zn/Fe LDH as a clay-like adsorbent for the removal of oxytetracycline from water: combining experimental results and molecular simulations to understand the removal mechanism.

Pharmaceuticals are detected at trace levels in water. Their adverse effects on human health and aquatic ecosystems required novel pharmaceutical remediation methods for treating wastewater effluents. Layer double hydroxide (LDH) is abundantly available by simple preparation methods and with low costs. The extensive use of antibiotics nowadays leads to increasing the appearance of antibiotic resistance between bacteria and decreasing the effectiveness of antibiotics. In this work, the removal of one of these antibiotics named "oxytetracycline hydrochloride (OTC)" by Zn/Fe LDH was investigated. The Zn/Fe LDH before and after adsorption was characterized by X-ray diffraction, FT-IR analysis, zeta potential, particle size, BET surface area, HRTEM, FESEM, and XPS. The effects of different factors on the OTC adsorption performance were investigated. The removal percentage of OTC was 77.23% by Zn/Fe LDH. The isothermal and kinetic study of OTC adsorption was carried out at pH 6 at 25 °C using different models. The adsorption mechanism was investigated by Monte Carlo and molecular dynamic simulations.