Integrating DFT and machine learning for the design and optimization of sodium alginate-based hydrogel adsorbents: Efficient removal of pollutants from wastewater.

This study presents a novel approach to design and optimize a sodium alginate-based hydrogel (SAH) for efficient adsorption of the model water pollutant methylene blue (MB) dye. Utilizing density functional theory (DFT) calculations, sodium alginate-g-poly (acrylamide-co-itaconic acid) was identified with the lowest adsorption energy (Eads) for MB dye among 14 different clusters. SAHs were prepared using selected monomers and sodium alginate combinations through graft co-polymerization, and swelling studies were conducted to optimize grafting conditions. Advanced characterization techniques, including FTIR, XRD, XPS, SEM, EDS, and TGA, were employed, and the process was optimized using statistical and machine learning tools. Screening tests demonstrated that Eads serves as an effective predicting indicator for adsorption capacity (qe) and MB removal efficiency (RRMB,%), with reasonable agreement between Eads and both responses under given conditions. Process modeling and optimization revealed that 5 mg of selected SAH achieves a maximum qe of 3244 mg g-1 at 84.4% RRMB under pH 8.05, 98.8 min, and MB concentration of 383.3 mg L-1, as identified by the desirability function approach. Moreover, SAH effectively eliminated various contaminants from aqueous solutions, including sulfasalazine (SFZ) and dibenzothiophene (DBT). MB adsorption onto selected SAH was exothermic, spontaneous, and followed the pseudo-first-order and Langmuir-Freundlich isotherm models. The remarkable ability of SAH to adsorb MB is attributed to its well-designed structure predicted through DFT and optimal operational conditions achieved by AI-based parametric optimization. By integrating DFT-based computations and machine-learning tools, this study contributes to the efficient design of adsorbent materials and optimization of adsorption processes, also showcasing the potential of SAH as an efficient adsorbent for the abatement of aqueous pollution.

Synthesis of sustainable mesoporous sulfur-doped biobased carbon with superior performance sodium diclofenac removal: Kinetic, equilibrium, thermodynamic and mechanism.

Over the last years, the strategy of employing inevitable organic waste and residue streams to produce valuable and greener materials for a wide range of applications has been proven an efficient and suitable approach. In this research, sulfur-doped porous biochar was produced through a single-step pyrolysis of birch waste tree in the presence of zinc chloride as chemical activator. The sulfur doping process led to a remarkable impact on the biochar structure. Moreover, it was shown that sulfur doping also had an important impact on sodium diclofenac (S-DCF) removal from aqueous solutions due to the introduction of S-functionalities on biochar surface. The adsorption experiments suggested that General and Liu models offered the best fit for the kinetic and equilibrium studies, respectively. The results showed that the kinetic was faster for the S-doped biochar while the maximum adsorption capacity values at 318 K were 564 mg g-1 (non-doped) and 693 mg g-1 (S-doped); highlighting the better affinity of S-doped biochar for the S-DCF molecule compared to non-doped biochar. The thermodynamic parameters (ΔH0, ΔS0, ΔG0) suggested that the S-DCF removal on both adsorbents was spontaneous, favourable, and endothermic.

Parametric optimization and structural feature analysis of humic acid extraction from lignite.

Humic acid (HA) is a complex organic compound made up of small molecules. A variety of raw materials are used to manufacture HA, due to which the structure and composition of HA vary widely. In this study, nitric acid oxidation of two coal samples from Lakhra (Pakistan) was followed by HA extraction using 2.5, 3.0 and 3.5% KOH solutions. The impact of different operating parameters such as; the effect of KOH concentrations, KOH-coal proportion, extraction time and pH range influencing the HA extraction efficiency was optimally investigated. Commercial HA applications possess numerous challenges, including valuable applications and sub-optimal extraction techniques. A significant limitation of conventional experimental methods is that they can only investigate one component at a time. It is necessary to improve the current processing conditions, this can only be achieved by modelling and optimization of the process conditions to meet market demands. A comprehensive evaluation and prediction of HA extraction using Response Surface Methodology (RSM) are also being reported for the first time in this study. The maximum HA extraction efficiency of 89.32% and 87.04% for coal samples 1 and 2 respectively was achieved with the lowest possible pH of 1.09 (coal sample 1) and 1(coal sample 2), which is remarkably lower as compared to those reported in the literature for conventional alkaline extraction process. The model was evaluated for two coal samples through the coefficient of determination (R2), Root Means Square Error (RMSE), and Mean Average Error (MEE). The results of RSM for coal sample 1 (R2 = 0.9795, RMSE = 4.784) and coal sample 2 (R2 = 0.9758, RMSE = 4.907) showed that the model is well suited for HA extraction efficiency predictions. The derived humic acid from lignite coal was analyzed using elemental analysis, UV-Visible spectrophotometry and Fourier-transformed infrared (FTIR) spectroscopy techniques. Scanning Electron Microscopy (SEM) was applied to analyze the morphological modifications of the extracted HA after treatment with 3.5% KOH solution. For agricultural objectives, such as soil enrichment, enhancing plant growth conditions, and creating green energy solutions, this acquired HA can be made bioactive. This study not only establishes a basis for research into the optimized extraction of HA from lignite coal, but it also creates a new avenue for the efficient and clean use of lignite.

Synergistic interaction of metal loaded multifactorial nanocatalysts over bifunctional transalkylation for environmental applications.

A feasible and cost-effective process for utilization of toluene and heavy reformate is the conversion of its streams by transalkylation reaction into highly valuable xylenes. The process is usually catalysed by zeolites and the challenges to overcome in transalkylation of heavy reformate with toluene over zeolites are their selectivity, activity, long-term stability, and coke formation. Current study aimed to investigate xylenes production by transalkylation reaction on the synthesized metal-doped zeolite catalysts and to characterize prepared catalysts by FTIR, SEM, EDS and BET analysis. Toluene/heavy reformate modelled mixture was utilized as a feed. For the first time Beta and ZSM-5 catalysts with 10% (w/w) cerium and 0.1% (w/w) palladium were synthesized by calcination and wet impregnation method. Catalytic tests were performed by continuous-flow gas/solid catalytic fixed bed reactor at atmospheric pressure, 2 h-1 and 5 h-1 and 250, 300, 350 and 400 °C. Experimental results revealed that the highest heavy reformate conversion (98.94%) and toluene conversion (9.82%) were obtained over H-ZSM-5, at 400 °C and 2 h-1 WHSV. The highest xylene selectivity (11.53) was achieved over H-ZSM-5, and the highest p-xylene percentage (62.40%), using Ce-ZSM-5 catalyst. ZSM-5 catalysts showed more resistance to coke deposition than Beta zeolites. The present study delivers novel approach and catalysts, which have immense potential for developing safer and inexpensive transalkylation process in industry.

Wastewater reuse in agriculture: Prospects and challenges.

Sustainable water recycling and wastewater reuse are urgent nowadays considering water scarcity and increased water consumption through human activities. In 2015, United Nations Sustainable Development Goal 6 (UN SDG6) highlighted the necessity of recycling wastewater to guarantee water availability for individuals. Currently, wastewater irrigation (WWI) of crops and agricultural land appears essential. The present work overviews the quality of treated wastewater in terms of soil microbial activities, and discusses challenges and benefits of WWI in line with wastewater reuse in agriculture and aquaculture irrigation. Combined conventional-advanced wastewater treatment processes are specifically deliberated, considering the harmful impacts on human health arising from WWI originating from reuse of contaminated water (salts, organic pollutants, toxic metals, and microbial pathogens i.e., viruses and bacteria). The comprehensive literature survey revealed that, in addition to the increased levels of pathogen and microbial threats to human wellbeing, poorly-treated wastewater results in plant and soil contamination with toxic organic/inorganic chemicals, and microbial pathogens. The impact of long-term emerging pollutants like plastic nanoparticles should also be established in further studies, with the development of standardized analytical techniques for such hazardous chemicals. Likewise, the reliable, long-term and extensive judgment on heavy metals threat to human beings's health should be explored in future investigations.

Green and Sustainable Membranes: A review.

Membranes are ubiquitous tools for modern water treatment technology that critically eliminate hazardous materials such as organic, inorganic, heavy metals, and biomedical pollutants. Nowadays, nano-membranes are of particular interest for myriad applications such as water treatment, desalination, ion exchange, ion concentration control, and several kinds of biomedical applications. However, this state-of-the-art technology suffers from some drawbacks, e.g., toxicity and fouling of contaminants, which makes the synthesis of green and sustainable membranes indeed safety-threatening. Typically, sustainability, non-toxicity, performance optimization, and commercialization are concerns centered on manufacturing green synthesized membranes. Thus, critical issues related to toxicity, biosafety, and mechanistic aspects of green-synthesized nano-membranes have to be systematically and comprehensively reviewed and discussed. Herein we evaluate various aspects of green nano-membranes in terms of their synthesis, characterization, recycling, and commercialization aspects. Nanomaterials intended for nano-membrane development are classified in view of their chemistry/synthesis, advantages, and limitations. Indeed, attaining prominent adsorption capacity and selectivity in green-synthesized nano-membranes requires multi-objective optimization of a number of materials and manufacturing parameters. In addition, the efficacy and removal performance of green nano-membranes are analyzed theoretically and experimentally to provide researchers and manufacturers with a comprehensive image of green nano-membrane efficiency under real environmental conditions.

How to avoid mistakes in treating adsorption isotherm data (liquid and solid phases): Some comments about correctly using Radke-Prausnitz nonlinear model and Langmuir equilibrium constant.

Two flaws in concepts were identified and discussed in the paper ("Removal of Pb(II) from contaminated waters using cellulose sulfate/chitosan aerogel: Equilibrium, kinetics, and thermodynamic studies". J. Environ. Manag. 286, 112167; https://doi.org/10.1016/j.jenvman.2021.112167). In the literature, the Radke-Prausnitz model is expressed in different forms, but some of them are incorrect. The first flaw is related to the nonlinear form of the Radke-Prausnitz model. The nonlinear form of this three parameters model is expressed correctly as [Formula: see text] . The units of two parameters are ARP (L/kg) and BRP [(mol/kg)/(mol/L)ß] by considering qe (mol/kg) and Ce (mol/L). The limitation for its exponent is 0≤ ß ≤ 1. This model is developed by two authors (Radke and Prausnitz). The correct paper (DOI: 10.1021/i160044a003) cited as reference of this model is "Radke, C.J., Prausnitz, J.M., 1972. Adsorption of organic solutes from dilute aqueous solution of activated carbon. Ind. Eng. Chem. 11, 445-451". The second is the misconception about the unit of the Langmuir constant (KL; L/mg). The correct unit of KL is litre per milligram of adsorbate (i.e., Pb ions), not litre per milligram of adsorbent (the cellulose sulfate/chitosan aerogel material as reported by Najaflou and co-workers. They proposed a new equation [KL (L/mg) × m/V (mg/L)] to convert the Langmuir constant and then applied it to calculate the thermodynamic parameters of the adsorption process. The m/V is a solid/liquid ratio (g/L or kg/L). However, this conversion and application are mistakes that were thoroughly discussed in this paper. The correction is KEqo=1γAdsorbate×KLLmol×ComolL, with C° (1 mol/L by definition) being the standard state of solute and γAdsorbate (dimensionless) being the activity coefficient of adsorbate in solution. To avoid unexpected mistakes, the present authors suggest that researchers should have a correct citation (citing the original reference instead of using secondary references) and check the consistency of units (i.e., the constants of adsorption models) carefully.

Adsorption of Omeprazole on Biobased Adsorbents Doped with Si/Mg: Kinetic, Equilibrium, and Thermodynamic Studies.

This paper proposes an easy and sustainable method to prepare high-sorption capacity biobased adsorbents from wood waste. A biomass wood waste (spruce bark) was employed to fabricate a composite doped with Si and Mg and applied to adsorb an emerging contaminant (Omeprezole) from aqueous solutions, as well as synthetic effluents loaded with several emerging contaminants. The effects of Si and Mg doping on the biobased material's physicochemical properties and adsorptive performance were evaluated. Si and Mg did not influence the specific surface area values but impacted the presence of the higher number of mesopores. The kinetic and equilibrium data presented the best fitness by the Avrami Fractional order (AFO) and Liu isotherm models, respectively. The values of Qmax ranged from 72.70 to 110.2 mg g-1 (BP) and from 107.6 to 249.0 mg g-1 (BTM). The kinetic was faster for Si/Mg-doped carbon adsorbent, possibly due to different chemical features provoked by the doping process. The thermodynamic data showed that the adsorption of OME on biobased adsorbents was spontaneous and favorable at four studied temperatures (283, 293, 298, 303, 308, 313, and 318 K), with the magnitude of the adsorption correspondent to a physical adsorption process (ΔH° < 2 kJ mol-1). The adsorbents were applied to treat synthetic hospital effluents and exhibited a high percentage of removal (up to 62%). The results of this work show that the composite between spruce bark biomass and Si/Mg was an efficient adsorbent for OME removal. Therefore, this study can help open new strategies for developing sustainable and effective adsorbents to tackle water pollution.

Biosorption of Pb(II) Using Natural and Treated Ardisia compressa K. Leaves: Simulation Framework Extended through the Application of Artificial Neural Network and Genetic Algorithm.

This study explored the effects of solution pH, biosorbent dose, contact time, and temperature on the Pb(II) biosorption process of natural and chemically treated leaves of A. compressa K. (Raw-AC and AC-OH, respectively). The results show that the surface characteristics of Raw-AC changed following alkali treatment. FT-IR analysis showed the presence of various functional groups on the surface of the biosorbent, which were binding sites for the Pb(II) biosorption. The nonlinear pseudo-second-order kinetic model was found to be the best fitted to the experimental kinetic data. Adsorption equilibrium data at pH = 2-6, biosorbents dose from 5 to 20 mg/L, and temperature from 300.15 to 333.15 K were adjusted to the Langmuir, Freundlich, and Dubinin-Radushkevich (D-R) isotherm models. The results show that the adsorption capacity was enhanced with the increase in the solution pH and diminished with the increase in the temperature and biosorbent dose. It was also found that AC-OH is more effective than Raw-AC in removing Pb(II) from aqueous solutions. This was also confirmed using artificial neural networks and genetic algorithms, where it was demonstrated that the improvement was around 57.7%. The nonlinear Langmuir isotherm model was the best fitted, and the maximum adsorption capacities of Raw-AC and AC-OH were 96 mg/g and 170 mg/g, respectively. The removal efficiency of Pb(II) was maintained approximately after three adsorption and desorption cycles using 0.5 M HCl as an eluent. This research delved into the impact of solution pH, biosorbent characteristics, and operational parameters on Pb(II) biosorption, offering valuable insights for engineering education by illustrating the practical application of fundamental chemical and kinetic principles to enhance the design and optimization of sustainable water treatment systems.

Adsorptive Features of Magnetic Activated Carbons Prepared by a One-Step Process towards Brilliant Blue Dye.

Water pollution by dyes has been a major environmental problem to be tackled, and magnetic adsorbents appear as promising alternatives to solve it. Herein, magnetic activated carbons were prepared by the single-step method from Sapelli wood sawdust, properly characterized, and applied as adsorbents for brilliant blue dye removal. In particular, two magnetic activated carbons, MAC1105 and MAC111, were prepared using the proportion of biomass KOH of 1:1 and varying the proportion of NiCl2 of 0.5 and 1. The characterization results demonstrated that the different proportions of NiCl2 mainly influenced the textural characteristics of the adsorbents. An increase in the surface area from 260.0 to 331.5 m2 g-1 and in the total pore volume from 0.075 to 0.095 cm3 g-1 was observed with the weight ratio of NiCl2. Both adsorbents exhibit ferromagnetic properties and the presence of nanostructured Ni particles. The different properties of the materials influenced the adsorption kinetics and equilibrium of brilliant blue dye. MAC111 showed faster kinetics, reaching the equilibrium in around 10 min, while for MAC1105, it took 60 min for the equilibrium to be reached. In addition, based on the Sips isotherm, the maximum adsorption capacity was 98.12 mg g-1 for MAC111, while for MAC1105, it was 60.73 mg g-1. Furthermore, MAC111 presented the potential to be reused in more adsorption cycles than MAC1105, and the use of the adsorbents in the treatment of a simulated effluent exhibited high effectiveness, with removal efficiencies of up to 90%.

Process Parameters Optimization, Characterization, and Application of KOH-Activated Norway Spruce Bark Graphitic Biochars for Efficient Azo Dye Adsorption.

In this work, Norway spruce bark was used as a precursor to prepare activated biochars (BCs) via chemical activation with potassium hydroxide (KOH) as a chemical activator. A Box-Behnken design (BBD) was conducted to evaluate and identify the optimal conditions to reach high specific surface area and high mass yield of BC samples. The studied BC preparation parameters and their levels were as follows: pyrolysis temperature (700, 800, and 900 °C), holding time (1, 2, and 3 h), and ratio of the biomass: chemical activator of 1: 1, 1.5, and 2. The planned BBD yielded BC with extremely high SSA values, up to 2209 m2·g-1. In addition, the BCs were physiochemically characterized, and the results indicated that the BCs exhibited disordered carbon structures and presented a high quantity of O-bearing functional groups on their surfaces, which might improve their adsorption performance towards organic pollutant removal. The BC with the highest SSA value was then employed as an adsorbent to remove Evans blue dye (EB) and colorful effluents. The kinetic study followed a general-order (GO) model, as the most suitable model to describe the experimental data, while the Redlich-Peterson model fitted the equilibrium data better. The EB adsorption capacity was 396.1 mg·g-1. The employment of the BC in the treatment of synthetic effluents, with several dyes and other organic and inorganic compounds, returned a high percentage of removal degree up to 87.7%. Desorption and cyclability tests showed that the biochar can be efficiently regenerated, maintaining an adsorption capacity of 75% after 4 adsorption-desorption cycles. The results of this work pointed out that Norway spruce bark indeed is a promising precursor for producing biochars with very promising properties.

Use of Biochar Prepared from the Açaí Seed as Adsorbent for the Uptake of Catechol from Synthetic Effluents.

This work proposes a facile methodology for producing porous biochar material (ABC) from açaí kernel residue, produced by chemical impregnation with ZnCl2 (1:1) and pyrolysis at 650.0 °C. The characterization was achieved using several techniques, and the biochar material was employed as an adsorbent to remove catechol. The results show that ABC carbon has hydrophilic properties. The specific surface area and total pore volume are 1315 m2·g−1 and 0.7038 cm3·g−1, respectively. FTIR revealed the presence of oxygenated groups, which can influence catechol adsorption. The TGA/DTG indicated that the sample is thermally stable even at 580 °C. Adsorption studies showed that equilibrium was achieved in <50 min and the Avrami kinetic model best fits the experimental data, while Freundlich was observed to be the best-fitted isotherm model. Catechol adsorption on ABC biochar is governed by van der Waals forces and microporous and mesoporous filling mechanisms. The Qmax is 339.5 mg·g−1 (40 °C) with 98.36% removal of simulated effluent, showing that açaí kernel is excellent biomass to prepare good biochar that can be efficiently used to treat real industrial effluents.

SARS-CoV-2 coronavirus in water and wastewater: A critical review about presence and concern.

The presence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in water and wastewater has recently been reported. According to the updated literature, the stools and masks of the patients diagnosed with coronavirus disease (COVID-19) were considered as the primary route of coronavirus transmission into water and wastewater. Most coronavirus types which attack human (possible for SARS-CoV-2) are often inactivated rapidly in water (i.e., the survival of human coronavirus 229E in water being 7 day at 23 °C). However, the survival period of coronavirus in water environments strongly depends on temperature, property of water, concentration of suspended solids and organic matter, solution pH, and dose of disinfectant used. The World Health Organization has stated that the current disinfection process of drinking water could effectively inactivate most of the bacterial and viral communities present in water, especially SARS-CoV-2 (more sensitive to disinfectant like free chlorine). A recent study confirmed that SARS-CoV-2 RNA was detected in inflow wastewater (but not detected in outflow one). Although the existence of SARS-CoV-2 in water influents has been confirmed, an important question is whether it can survive or infect after the disinfection process of drinking water. To date, only one study confirmed that the infectivity of SARS-CoV-2 in water for people was null based on the absence of cytopathic effect (CPE) in infectivity tests. Therefore, further studies should focus on the survival of SARS-CoV-2 in water and wastewater under different operational conditions (i.e., temperature and water matrix) and whether the transmission from COVID-19-contaminated water to human is an emerging concern. Although paper-based devices have been suggested for detecting the traces of SARS-CoV-2 in water, the protocols and appropriate devices should be developed soon. Wastewater and sewage workers should follow the procedures for safety precaution against SARS-CoV-2 exposure.

Removal of micropollutants from municipal wastewater using different types of activated carbons.

The water reservoirs are getting polluted due to increasing amounts of micropollutants such as pharmaceuticals, organic polymers and suspended solids. Powdered activated carbon (PAC) has been proved to be a promising solution for the purification of water without having harmful impacts on the environment. Parameters such as PAC dosing, wastewater hardness, the effect of coagulant and flocculant were evaluated in a batch scale study. These parameters were further applied on a pilot plant scale for the performance evaluation of PAC based removal of micropollutants concerning the contact time and PAC dosing with main focus on recirculation of PAC sludge. The obtained optimum dose was 10-20 mg/L providing 84.40-91.30% removal efficiency of suspended solid micropollutants (MPs) and this efficiency increased to 88.90-93.00% along with coagulant which further raised by the addition of polymer and recirculation process at batch scale. On pilot plant scale, the concentration in contact reactor and PAC removal effectiveness of dissolved air flotation, lamella separator and sedimentation tank were compared. Constant optimisation resulted in a concentration ranging from 2.70 to 3.40 g/L at dosing of PAC 10 mg/L, coagulant 2.00 mg/L and polymer 0.50 mg/L. PAC doses of 10-20 mg/L with 15-30 min contact time proved best for above 70-80% elimination. The recirculation system has also proved an efficient technique because the PAC's adsorption capacity was practically completely used. Small PAC dosages yielded high micropollutants elimination.

Process modeling, characterization, optimization, and mechanisms of fluoride adsorption using magnetic agro-based adsorbent.

In this study, fluoride removal from polluted potable water using magnetic carbon-based adsorbents derived from agricultural biomass was thoroughly investigated. An experimental matrix is designed considering the interactive effects of independent process variables (pH, adsorbent dose, contact time, and initial fluoride concentration) on the removal efficiency. Isotherms and kinetics studies, as well as anions interactions, were also investigated to understand the adsorption mechanisms further. The model parameters of isotherms and kinetics are estimated using nonlinear differential evolution optimization (DEO). Approaches like adaptive neuro-fuzzy inference system (ANFIS) and response surface methodology (RSM) are implemented to predict the fluoride removal and identify the optimal process values. The optimum removal efficiency of GAC-Fe3O4 (89.34%) was found to be higher than that of PAC-Fe3O4 (85.14%). Kinetics experiments indicated that they follow the intraparticle diffusion model, and adsorption isotherms indicated that they follow Langmuir and Freundlich models. Both PAC-Fe3O4 and GAC-Fe3O4 adsorbents have shown an adsorption capacity of 1.20 and 2.74 mg/g, respectively. The model predictions from ANFIS have a strong correlation with experimental results and superior to RSM predictions. The shape of the contours depicts the nonlinearity of the interactive effects and the mechanisms in the adsorption process.

Degradation of the anticancer drug flutamide by solar photo-Fenton treatment at near-neutral pH: Identification of transformation products and in silico (Q)SAR risk assessment.

Flutamide (FLUT) is a non-steroidal drug mainly used in the treatment of prostate cancer and has been detected in the aquatic environment at ng L-1 levels. The environmental fate and effects of FLUT have not yet been studied. Conventional treatment technologies fail to completely remove pharmaceuticals, so the solar photo-Fenton process (SPF) has been proposed as an alternative. In this study, the degradation of FLUT, at two different initial concentrations in ultra-pure water, was carried out by SPF. The initial SPF conditions were pH0 5, [Fe2+]0 = 5 mg L-1, and [H2O2]0 = 50 mg L-1. Preliminary elimination rates of 53.4% and 73.4%. The kinetics of FLUT degradation could be fitted by a pseudo-first order model and the kobs were 6.57 × 10-3 and 9.13 × 10-3 min-1 t30W and the half-life times were 95.62 and 73.10 min t30W were achieved for [FLUT]0 of 5 mg L-1 and 500 µg L-1, respectively. Analysis using LC-QTOF MS identified thirteen transformation products (TPs) during the FLUT degradation process. The main degradation pathways proposed were hydroxylation, hydrogen abstraction, demethylation, NO2 elimination, cleavage, and aromatic ring opening. Different in silico (quantitative) structure-activity relationship ((Q)SAR) freeware models were used to predict the toxicities and environmental fates of FLUT and the TPs. The in silico predictions indicated that these substances were not biodegradable, while some TPs were classified near the threshold point to be considered as PBT compounds. The in silico (Q)SAR predictions gave positive alerts concerning the mutagenicity and carcinogenicity endpoints. Additionally, the (Q)SAR toolbox software provided structural alerts corresponding to the positive alerts obtained with the different mutagenicity and carcinogenicity models, supporting the positive alerts with more proactive information.

Modeling the removal of Reactive Red 120 dye from aqueous effluents by activated carbon.

The adsorption isotherms of Reactive Red 120 (RR-120) on Brazilian pine-fruit shell activated carbon, at six temperatures (298, 303, 308, 313, 318 and 323 K) and pH = 6, were determined and interpreted using a double layer model with one energy. A statistical physics treatment established the formulation of this model. Steric and energetic parameters related to the adsorption process, such as the number of adsorbed molecules per site, the receptor sites density and the concentration at half-saturation, have been considered. Thermodynamic potential functions such as entropy, internal energy and Gibbs free enthalpy are analyzed, and the choice of the models is based on assumptions in correlation with experimental conditions. By numerical fitting, the investigated parameters were deduced. The theoretical expressions provide a good understanding and interpretation of the adsorption isotherms at the microscopic level. We believe that our work contributes to new theoretical insights on the dye adsorption in order to know the physical nature of the adsorption process.

Synthesis of composite sorbent for the treatment of aqueous solutions contaminated with methylene blue dye.

To apply the principles of sustainability, this study aims to prepare the composite sorbent from mixing of solid wastes that resulted from activities of treatment plants for wastewater and water supply. The manufacturing process depends on the mixing of sewage sludge with waterworks sludge at different proportions and the best mixture is modified by ferric nitrate solution. The prepared composite sorbent was evaluated as permeable reactive barrier (PRB) in the capturing of methylene blue (MB) dye presented in the simulated groundwater. Results proved that the suitable mixture of composite sorbent consisting of 0.25 g sewage sludge with 0.75 g waterworks sludge coated with aqueous solution of 2 g of Fe(NO3)2 achieved the maximum sorption capacity. In comparison with Freundlich model, Langmuir expression described the sorption measurements in a well manner; so, the chemisorption is governed by the removal of MB with maximum adsorption capacity reached to 268.98 mg/g. Kinetic measurements could be more representative by pseudo-first-order model and this means that the sorption process is supported by physical forces. Finally, the effects of inlet concentrations and bed thickness on the migration of MB front were simulated in an efficient manner by COMSOL Multiphysics 3.5a package with root mean squared errors not in excess of 0.152.

Removal of emerging contaminants from the environment by adsorption.

Emerging contaminants (EC's) are pollutants of growing concern. They are mainly organic compounds such as: pesticides, pharmaceuticals and personal care products, hormones, plasticizers, food additives, wood preservatives, laundry detergents, surfactants, disinfectants, flame retardants, and other organic compounds that were found recently in natural wastewater stream generated by human and industrial activities. A majority of ECs does not have standard regulations and could lead to lethal effects on human and aquatic life even at small concentrations. The conventional primary and secondary water treatment plants do not remove or degrade these toxic pollutants efficiently and hence need cost effective tertiary treatment method. Adsorption is a promising method worldwide for EC removal since it is low initial cost for implementation, highly-efficient and has simple operating design. Research has shown that the application of different adsorbents such as, activated carbons(ACs), modified biochars (BCs), nanoadsorbents (carbon nanotubes and graphene), composite adsorbents, and other are being used for EC's removal from water and wastewater. The current review intends to investigate adsorption process as an efficient method for the treatment of ECs. The mechanism of adsorption has also been discussed.

Alternative treatments to improve the potential of rice husk as adsorbent for methylene blue.

Alternative treatments, such as, NaOH, ultrasound assisted (UA) and supercritical CO2 (SCO2), were performed to improve the potential of rice husk as adsorbent to remove methylene blue (MB) from aqueous media. All the treatments improved the surface characteristics of rice husk, exposing its organic fraction and/or providing more adsorption sites. The Langmuir and Hill models were able to explain the MB adsorption for all adsorbents in all studied temperatures. The experimental and modeled parameters demonstrated that the MB adsorption was favored by the temperature increase and by the use of NaOH-rice husk. The maximum adsorption capacities for the MB solutions (ranging from 10 to 100 mg L-1), estimated from the Langmuir model at 328 K, were in the following order: NaOH rice-husk (65.0 mg g-1) > UA-rice husk (58.7 mg g-1) > SCO2-rice husk (56.4 mg g-1) > raw rice husk (52.2 mg g-1). The adsorption was a spontaneous, favorable and endothermic process. In general, this work demonstrated that NaOH, UA and SCO2 treatments are alternatives to improve the potential of rice husk as adsorbent.