QSER study for half wave potential of some PAHs

Touhami, Imen; Messadi, Djelloul

doi:10.1016/j.egypro.2018.11.216

Cited by 2 publications

(2 citation statements)

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“…QSPR models have since been developed and have evolved from simple series of regression methods to methods of analyzing very large data sets consisting of numerous molecules with diverse structures using several machine learning techniques. QSAR/QSPR has been applied with high accuracy to the prediction of various characteristics of chemical compounds, for example, the gas chromatographic retention time, the toxicity, , and the behavior of electrochemical systems . Therefore, QSPR modeling has been widely used in academic research, industrial applications, and government research worldwide …”

Section: Introductionmentioning

confidence: 99%

“…QSAR/QSPR has been applied with high accuracy to the prediction of various characteristics of chemical compounds, for example, the gas chromatographic retention time, 3 the toxicity, 4,5 and the behavior of electrochemical systems. 6 Therefore, QSPR modeling has been widely used in academic research, industrial applications, and government research worldwide. 7 Numerous environmental contaminants have been reported in the literature (>85000 are registered by the U.S. Environmental Protection Agency, and 700−1000 new chemicals enter the market annually), and it is timeconsuming, costly, and laborious to obtain experimental data on the treatment of such a large number of pollutants.…”

Section: Introductionmentioning

confidence: 99%

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Application of Quantitative Structure–Property Relationship Predictive Models to Water Treatment: A Critical Review

et al. 2021

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The large number of pollutants in water requires the application of various water treatment techniques. However, it is timeconsuming, costly, and laborious to experimentally determine effective techniques for pollutant removal. As an alternative solution, quantitative structure−property relationship (QSPR) modeling has been applied to water treatments, including adsorption, membrane filtration, coagulation, ozonation, the Fenton reaction, photolysis, and photocatalysis. This work is a critical review of the application of QSPR models to water treatment. This modeling approach has proven to be useful for both significantly reducing the experimental load and predicting the treatment characteristics and performance, which are based on the chemical structures involved, the availability of molecular properties with minimal computational cost, and the applicability for regulatory purposes. Although current studies can serve as a basis for further model development, methods of testing the applicability of QSPR models under environmentally relevant conditions have not been explored. We also examine current priorities in ongoing research and the potential development of QSPR models for water treatment applications.

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