Predicting reaction kinetics of reactive bromine species with organic compounds by machine learning: Feature combination and knowledge transfer with reactive chlorine species

Reactive bromine species (RBS) such as bromine atom (Br•) and dibromine radical (Br2•−) are important oxidative species accounting for the transformation of organic compounds in bromide-containing water. This study developed quantitative structure−activity relationship (QSAR) models to predict secon...

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Veröffentlicht in:	Journal of hazardous materials 2024-12, Vol.480, p.136410, Article 136410
Hauptverfasser:	Qin, Wenlei, Zheng, Shanshan, Guo, Kaiheng, Yang, Ming, Fang, Jingyun
Format:	Artikel
Sprache:	eng
Schlagworte:	Machine learning Molecular fingerprints Quantum descriptors Rate constants Reactive halogen species
Online-Zugang:	Volltext
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