Aqueous picloram degradation by hydroxyl radicals: Unveiling mechanism, kinetics, and ecotoxicity through experimental and theoretical approaches

Sanches-Neto, Flávio O.; Ramos, Bruno; Lastre-Acosta, Arlen Mabel; Teixeira, Antônio Carlos Silva Costa; Carvalho-Silva, Valter H.

doi:10.1016/j.chemosphere.2021.130401

Cited by 18 publications

(3 citation statements)

References 71 publications

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“…Therefore, if the “simulator half-life” option is chosen, it is possible to make the prediction of the half-life time automatically, it is necessary to provide the SMILES or CAS number of the compound or manually providing the value of the reaction rate constantNN model will be used to calculate the reaction rate constant. The half-life time of the reaction is reported at a temperature of 298.15 K, and [ • OH] 10 –15 –10 –18 mol L –1 , which usually represents the values found in surface waters. ,− A plot and a table of the half-life with OH radical concentrationsusually found in the aqueous environment (∼10 –15 –10 –18 mol L –1 )are also provided. Finally, if the “about” option is chosen, a brief description of the tools used in the logos of the institutions and funding agencies will be displayed.…”

Section: Resultsmentioning

confidence: 99%

“pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous Organic Contaminants

Sanches-Neto

Dias-Silva

Queiroz

et al. 2021

Environ. Sci. Technol.

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We developed a web application structured in a machine learning and molecular fingerprint algorithm for the automatic calculation of the reaction rate constant of the oxidative processes of organic pollutants by • OH and SO 4•− radicals in the aqueous phasethe pySiRC platform. The model development followed the OECD principles: internal and external validation, applicability domain, and mechanistic interpretation. Three machine learning algorithms combined with molecular fingerprints were evaluated, and all the models resulted in high goodness-of-fit for the training set with R 2 > 0.931 for the • OH radical and R 2 > 0.916 for the SO 4•− radical and good predictive capacity for the test set with R ext 2 = Q ext 2 values in the range of 0.639−0.823 and 0.767−0.824 for the • OH and SO 4•− radicals. The model was interpreted using the SHAP (SHapley Additive exPlanations) method: the results showed that the model developed made the prediction based on a reasonable understanding of how electron-withdrawing and -donating groups interfere with the reactivity of the • OH and SO 4•− radicals. We hope that our models and web interface can stimulate and expand the application and interpretation of kinetic research on contaminants in water treatment units based on advanced oxidative technologies.

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Section: Resultsmentioning

confidence: 99%

“pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous Organic Contaminants

Sanches-Neto

Dias-Silva

Queiroz

et al. 2021

Environ. Sci. Technol.

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“…These functions represent an important approach to explaining the reactivity in chemical systems to a radical attack. 71,72,103,104 Fig. 8 illustrates signicant values (nomenclature in Fig.…”

Section: Molecular Modeling Analysismentioning

confidence: 99%

Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends

et al. 2022

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“…As a solution to this problem, the authors of this work proposed a selection of the range of initial data in which the results obtained are adequate. Alternatives can be either the use of special experimental techniques [12], or the use of the theoretical principles of quantum chemistry [13]. In this regard, it is important to note that the use of such approa ches is justified if there is a clear deviation of the processes under consideration from their linear description.…”

Section: Introductionmentioning

confidence: 99%

Adaptive technology for constructing the kinetic equations of reduction reactions under conditions of a priori uncertainty

Demin¹,

Domin

2021

Eureka: PE

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The object of research is the process of oxide reduction in a reaction system of mass m due to the reaction on a contact surface with an area of S. An adaptive technology is proposed that allows one to construct the kinetic equation of the process in which the oxide is reduced from the initial product under conditions of a priori uncertainty. A priori uncertainty regarding the behavior of a physicochemical system is understood as the fact that the following information is not available to the researcher: – about the change in the mass of the reaction system and the area of the contact surface; – about the rate of accumulation of the finished product; – about the time of withdrawal of the finished product from the system. The proposed adaptive technology includes five sequential stages to eliminate a priori uncertainty. This is ensured through the use of an adaptive algorithm, which allows obtaining the maximum accuracy in estimating the output variable by selecting the optimal parameter of the adaptive algorithm, and the subsequent canonical transformation. The introduced concept "canonical transformation of the kinetic equation" has the following meaning: having received some adequate description of the kinetic equation in a Cartesian coordinate system, a transformation is carried out that allow representing the equation in a new Cartesian coordinate system in such a way that its structure corresponds to the canonical form. The basic postulate of chemical kinetics can be such a canonical type.

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Aqueous picloram degradation by hydroxyl radicals: Unveiling mechanism, kinetics, and ecotoxicity through experimental and theoretical approaches

Cited by 18 publications

References 71 publications

“pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous Organic Contaminants

“pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous Organic Contaminants

Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends

Adaptive technology for constructing the kinetic equations of reduction reactions under conditions of a priori uncertainty

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