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Prediction of reaction rate constants of hydroxyl radical with chemicals in water
Author(s) -
Yu Xinliang,
Liu Jun
Publication year - 2021
Publication title -
water environment research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.356
H-Index - 73
eISSN - 1554-7531
pISSN - 1061-4303
DOI - 10.1002/wer.1485
Subject(s) - reaction rate constant , quantitative structure–activity relationship , aqueous solution , chemistry , test set , training set , molecular descriptor , hydroxyl radical , reaction rate , support vector machine , computational chemistry , kinetics , organic chemistry , radical , mathematics , stereochemistry , artificial intelligence , computer science , statistics , physics , catalysis , quantum mechanics
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).