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Norm index for predicting the rate constants of organic contaminants oxygenated with sulfate radical
- 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.
- Subjects :
- Pollutant
Quantitative structure–activity relationship
Index (economics)
Sulfates
Health, Toxicology and Mutagenesis
Quantitative Structure-Activity Relationship
Reproducibility of Results
Water
General Medicine
010501 environmental sciences
Contamination
01 natural sciences
Pollution
Stability (probability)
Cross-validation
Oxygen
Reaction rate constant
Environmental Chemistry
Biological system
Oxidation-Reduction
Water Pollutants, Chemical
0105 earth and related environmental sciences
Mathematics
Applicability domain
Subjects
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