Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium

Khalaf, Bayan S.; Hamed, Othman; Jodeh, Shehdeh; Bol, Roland; Hanbali, Ghadir; Safi, Zaki; Dagdag, Omar; Berisha, Avni; Samhan, Subhi

doi:10.3390/ijms22116090

Cited by 29 publications

(18 citation statements)

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“…Calculation of the adsorption energetics of this technique is achievable by considering the interaction of the adsorbate molecules with the coal surface. This is performed quantitatively by finding the adsorption energy using the equation below:

where E Lignite/MB is the total energy of the simulated adsorption system, E Lignite and E MB are the total energy of the adsorbent and adsorbate molecules, respectively [ 47 , 48 ].…”

Section: Resultsmentioning

confidence: 99%

“…where E Lignite/MB is the total energy of the simulated adsorption system, E Lignite and E MB are the total energy of the adsorbent and adsorbate molecules, respectively [47,48]. This method of calculating molecular interactions uses a large number of unsystematically generated types (molecules, ions) in the simulation box.…”

Section: Calculationsmentioning

confidence: 99%

“…where ELignite/MB is the total energy of the simulated adsorption system, ELignite and EMB are the total energy of the adsorbent and adsorbate molecules, respectively [47,48].…”

Section: Calculationsmentioning

confidence: 99%

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Theoretical, Equilibrium, Kinetics and Thermodynamic Investigations of Methylene Blue Adsorption onto Lignite Coal

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The interaction of methylene blue (MB) dye with natural coal (collected from coal landfills of the Kosovo Energy Corporation) in aqueous solutions was studied using adsorption, kinetics, and thermodynamic data, and Monte Carlo (MC) calculations. In a batch procedure, the effects of contact duration, initial MB concentration, pH, and solution temperature on the adsorption process were examined. The Langmuir, Freundlich, Temkin, and Dubinin–Radushkevich (D–R) isotherms were used to examine the equilibrium adsorption data. The equilibrium data fit well to the Freundlich and Langmuir adsorption isotherm models; however, the Freundlich model suited the adsorption data to a slightly better extent than the Langmuir model. The kinetics experimental data was fitted using pseudo-first-order, first-order, pseudo-second-order, second-order, Elvoich equation, and diffusion models. The pseudo-second-order rate model manifested a superlative fit to the experimental data, while the adsorption of MB onto coal is regulated by both liquid film and intraparticle diffusions at the same time. Thermodynamic parameters, such as Gibbs free energy (ΔG0), enthalpy (ΔH0), and entropy (ΔS0) were calculated. The adsorption of MB was confirmed to be spontaneous and endothermic. The theoretical results were in agreement with the experimental ones.

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where E Lignite/MB is the total energy of the simulated adsorption system, E Lignite and E MB are the total energy of the adsorbent and adsorbate molecules, respectively [ 47 , 48 ].…”

Section: Resultsmentioning

confidence: 99%

Section: Calculationsmentioning

confidence: 99%

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Theoretical, Equilibrium, Kinetics and Thermodynamic Investigations of Methylene Blue Adsorption onto Lignite Coal

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“…The aim of this study is to understand the spontaneity and the nature of adsorption. where K c is an apparent constant of the thermodynamics; and C ads and C e are respectively the amount adsorbed at equilibrium (mg/L) and concentration of metal ion in the solution (mg/L), R is the universal gas constant (8.314 J/mol K); T is the solution temperature [ 54 ]. The (ΔG 0 ) (J mol -1 ) value was determined according to Eq.…”

Section: Resultsmentioning

confidence: 99%

Cellulose polymers with β-amino ester pendant group: design, synthesis, molecular docking and application in adsorption of toxic metals from wastewater

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Background Cellulose polymers with multidentate chelating functionalities that have high efficiency for toxic metal ions present in water were designed, synthesized, and analyzed. The synthesis was carried out by reacting microcrystalline cellulose extracted from the solid waste of the olive industry with tert-Butyl acetoacetate (Cell-AA), produced cellulose with β-ketoester functionality was then reacted with aniline and the amino acid glycine to produce Cell-β-AN and Cell-β-GL, respectively. Results The adsorption efficiency of the three polymers toward Pb(II) and various toxic metal ions present in sewage was evaluated as a function of adsorbent dose, time, temperature, pH value, and initial ion concentration to determine optimum adsorption conditions. The three polymers showed excellent efficiency toward about 20 metal ions present in a sewage sample collected from the sewer. The adsorption process follows the Langmuir adsorption isotherm model with a second-order of adsorption rate, the calculated qe values (2.675, 15.252, 20.856 mg/g) were close to the experimental qe values (2.133, 13.91, 18.786 mg/g) for the three polymers Cell-AA, Cell-β-AG and Cell-β-AN, respectively. Molecular Dynamic (MD) and Monte Carlo (MC) simulations were performed on the three polymers complexed with Pb(II). Conclusion The waste material of the olive industry was used as a precursor for making the target cellulose polymers with β-Amino Ester Pendant Group. The polymer was characterized by SEM, proton NMR, TGA, and FT-IR spectroscopy. The efficacy of adsorption was quantitative for metal ions present in a real sample of wastewater and the efficiency didn’t drop even after 7 cycles of use. The results indicate the existence of strong complexation. The thermodynamic study results showed a spontaneous bonding between of Pb(II) and the polymers pendant groups expressed by the negative value of the Gibbs free energy.

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“…By using the Monte Carlo technique, all variables and parameters which are used in risk assessment are regarded as a probability distribution [42,183,184]. The level of cancer risk and the hazard quotient are calculated 10,000 times or more with randomly chosen values of variables and parameters covering their range of variability [170,185] and reproducing the assumed distribution density [186][187][188]. The results of a Monte Carlo health risk assessment are provided in the form of a probability distribution for a given risk [172,189].…”

Section: Monte Carlo Health Risk Assessmentmentioning

confidence: 99%

Exposure Routes and Health Risks Associated with Pesticide Application

Tudi

et al. 2022

Toxics

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Pesticides play an important role in agricultural development. However, pesticide application can result in both acute and chronic human toxicities, and the adverse effects of pesticides on the environment and human health remain a serious problem. There is therefore a need to discuss the application methods for pesticides, the routes of pesticide exposure, and the health risks posed by pesticide application. The health problems related to pesticide application and exposure in developing countries are of particular concern. The purpose of this paper is to provide scientific information for policymakers in order to allow the development of proper pesticide application technics and methods to minimize pesticide exposure and the adverse health effects on both applicators and communities. Studies indicate that there are four main pesticide application methods, including hydraulic spraying, backpack spraying, basal trunk spraying, and aerial spraying. Pesticide application methods are mainly selected by considering the habits of target pests, the characteristics of target sites, and the properties of pesticides. Humans are directly exposed to pesticides in occupational, agricultural, and household activities and are indirectly exposed to pesticides via environmental media, including air, water, soil, and food. Human exposure to pesticides occurs mainly through dermal, oral, and respiratory routes. People who are directly and/or indirectly exposed to pesticides may contract acute toxicity effects and chronic diseases. Although no segment of the general population is completely protected against exposure to pesticides and their potentially serious health effects, a disproportionate burden is shouldered by people in developing countries. Both deterministic and probabilistic human health risk assessments have their advantages and disadvantages and both types of methods should be comprehensively implemented in research on exposure and human health risk assessment. Equipment for appropriate pesticide application is important for application efficiency to minimize the loss of spray solution as well as reduce pesticide residuals in the environment and adverse human health effects due to over-spraying and residues. Policymakers should implement various useful measures, such as integrated pest management (IPM) laws that prohibit the use of pesticides with high risks and the development of a national implementation plan (NIP) to reduce the adverse effects of pesticides on the environment and on human health.

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Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium

Cited by 29 publications

References 58 publications

Theoretical, Equilibrium, Kinetics and Thermodynamic Investigations of Methylene Blue Adsorption onto Lignite Coal

Theoretical, Equilibrium, Kinetics and Thermodynamic Investigations of Methylene Blue Adsorption onto Lignite Coal

Cellulose polymers with β-amino ester pendant group: design, synthesis, molecular docking and application in adsorption of toxic metals from wastewater

Exposure Routes and Health Risks Associated with Pesticide Application

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