Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic …
The hydrated electron (e aq−)-based reduction processes are promising for removing
organic pollutants in water engineering systems. The reductive kinetics, especially the …
organic pollutants in water engineering systems. The reductive kinetics, especially the …
Supervised machine learning algorithms for predicting rate constants of ozone reaction with micropollutants
Y Shi, J Wang, Q Wang, Q Jia, F Yan… - Industrial & …, 2022 - ACS Publications
The second-order rate constants of organic contaminants degraded by ozone (k O3) are of
great importance for evaluating their treatment efficiency and optimizing treatment …
great importance for evaluating their treatment efficiency and optimizing treatment …
QSAR modeling for the ozonation of diverse organic compounds in water
Y Huang, T Li, S Zheng, L Fan, L Su, Y Zhao… - Science of the Total …, 2020 - Elsevier
The ozonation-based advanced oxidation process is a promising treatment technology for
wastewater with micropollutants. The second-order reaction rate constant (k O3) of ozone (O …
wastewater with micropollutants. The second-order reaction rate constant (k O3) of ozone (O …
A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants
ABSTRACT The Monte Carlo algorithm was applied to formulate a robust quantitative
structure–property relationship (QSPR) model to compute the reactions rate constants of …
structure–property relationship (QSPR) model to compute the reactions rate constants of …
Predicting the reaction rate constants of micropollutants with hydroxyl radicals in water using QSPR modeling
Quantitative structure–property relationship (QSPR) models which predict hydroxyl radical
rate constants (k OH) for a wide range of emerging micropollutants are a cost effective …
rate constants (k OH) for a wide range of emerging micropollutants are a cost effective …
Integrating molecular descriptors for enhanced prediction: Shedding light on the potential of pH to model hydrated electron reaction rates for organic compounds
Y Li, C Tao, D Fu, CT Jafvert, T Zhu - Chemosphere, 2024 - Elsevier
Hydrated electron reaction rate constant (ke-aq) is an important parameter to determine
reductive degradation efficiency and to mitigate the ecological risk of organic compounds …
reductive degradation efficiency and to mitigate the ecological risk of organic compounds …
Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process
The abatements of 89 pharmaceuticals in secondary effluent by ozonation and the electro-
peroxone (E-peroxone) process were investigated. Based on the results, a quantitative …
peroxone (E-peroxone) process were investigated. Based on the results, a quantitative …
Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals
N Basant, S Gupta - Atmospheric Environment, 2018 - Elsevier
The reactions of molecular ozone (O 3), hydroxyl (• OH) and nitrate (NO 3) radicals are
among the major pathways of removal of volatile organic compounds (VOCs) in the …
among the major pathways of removal of volatile organic compounds (VOCs) in the …
Predicting reaction rate constants of ozone with ionic/non-ionic compounds in water
X Zhang, S Li, Y Yang, Y Zhao, J Qu, C Li - Science of The Total …, 2022 - Elsevier
Ozonation is a significant technology for the mitigation of pollutants in water. The second-
order reaction rate constant (k O3) of ozone (O 3) with compounds is essential for measuring …
order reaction rate constant (k O3) of ozone (O 3) with compounds is essential for measuring …
Modeling the reactivity of ozone and sulphate radicals towards organic chemicals in water using machine learning approaches
S Gupta, N Basant - RSC advances, 2016 - pubs.rsc.org
Advanced oxidation process (AOP) based on ozonation and a persulphate/peroxymono-
sulphate system, generating reactive sulphate anion radicals (SO4˙−) have widely been …
sulphate system, generating reactive sulphate anion radicals (SO4˙−) have widely been …