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Norm index for predicting the rate constants of organic contaminants oxygenated with sulfate radical

Authors :
Fangyou Yan
Yajuan Shi
Qingzhu Jia
Qiang Wang
Source :
Environmental Science and Pollution Research. 27:974-982
Publication Year :
2019
Publisher :
Springer Science and Business Media LLC, 2019.

Abstract

The degradation of organic contaminants in aquatic systems has raised immense attention worldwide, and the second-order rate constant ([Formula: see text]) of water pollutants oxidized by sulfate radical anion is an important index for assessing the degradation efficiency of organics. Herein, a new norm mathematical formula is defined. Based on this, four new descriptors are proposed and a QSPR model is developed for predicting [Formula: see text] using 30 families of emerging organic pollutants in water. The statistical results fully prove that this model has good fitting effect and stability with R2 of 0.8862, Q2LOO of 0.8466, and Q25-fold of 0.8329, respectively. The validation results including cross validation, applicability domain analysis, and model comparison show that this model has good robustness, predictive performance, and reliability. These decent results indicate that the new norm mathematical formula is effective in calculating descriptors and the norm indexes have a great application for evaluating the transformation fate of organic pollutants by sulfate radical in aquatic systems.

Details

ISSN :
16147499 and 09441344
Volume :
27
Database :
OpenAIRE
Journal :
Environmental Science and Pollution Research
Accession number :
edsair.doi.dedup.....3495e30d29949afe3649f82f5980925c
Full Text :
https://doi.org/10.1007/s11356-019-07046-1