Prediction of reaction rate constants of hydroxyl radical with chemicals in water. (18th December 2020)

• Record Type: Journal Article
• Authors: Yu, Xinliang; Liu, Jun
• Is Part Of: Water environment research. Volume 93:Number 6(2021)
• Page Start: 934
• Page End: 939
• Publication Date: 2020-12-18
• Subjects: aqueous phase -- hydroxyl radical -- reaction rate constants -- structure–activity relationships -- support vector machine; Water quality management -- Periodicals; Water -- Purification -- Periodicals; Water -- Pollution -- Periodicals; Water -- Pollution; Water -- Purification; Water quality management; Sewage; Water Pollution; Periodicals; Electronic journals; Periodicals; 628.16
• DOI: 10.1002/wer.1485
• Languages: English
• ISSNs: 1061-4303

Abstract

Abstract: The rate constants ( k OH ) of the reactions between organic micropollutants with hydroxyl radical (OH) in aqueous systems are an important parameter to evaluate the persistence of organic compounds in the environment. In this paper, a support vector machine (SVM) model based on five descriptors was built to predict the reaction rate constants (log K = (log k OH )/ M W ). The quantitative structure–activity relationship (QSAR) model of log K was obtained from a training set (600 compounds) and validated with a test set (395 compounds). The coefficients of determination R 2 of the training and test sets are 0.923 and 0.925, respectively. The results suggest that the SVM model developed in this work possesses satisfactory prediction ability. Practitioner points: The rate constants of the reactions of organic micropollutants with OH in aqueous systems were investigated. SVM model was established for the reaction rate constants (log K = (log k OH )/ M W ). Only five molecular descriptors were used to predict 995 log K . A large data set was used for the test set (395 compounds). Abstract : A support vector machine model was built to predict the reaction rate constants (log K = (log k OH )/ M W ) of the reactions between organic micropollutants with hydroxyl radical (OH) in aqueous systems.