期刊
JOURNAL OF HAZARDOUS MATERIALS
卷 438, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.jhazmat.2022.129448
关键词
QSAR; Coagulation; Dyes; Key molecular parameter; Universal rule
资金
- National Key Research and Devel-opment Program of China [2019YFC1805201]
- NSCF Joint Program [U21A20320]
- National Natural Science Foundation of China [22106102]
- Medicine & Engineering Collaborative Research Fund of Shanghai Jiao Tong University [YG2019ZDA29]
QSAR modeling is a promising tool for guiding the development of environmental technologies. This study explores the characteristics and differences of six coagulation systems in removing dyes, revealing the dominant degradation processes and adsorption mechanisms.
QSAR modeling could be a promising tool for guiding the development of novel and cost-effective environmental technologies. As an example, it could be widely used to analyze the degradation rules of organic pollutants in various decomposition methods. However, a lack of systematic research on a particular removal method is significant in revealing the decomposition rule of pollutants more accurately and guiding industrial applications. In this study, six coagulation systems (MnO2/Fe(OH)(3)/AlCl3/FeCl3/CaCl2/MgCl2) were used as examples to remove 38 dyes under three pH conditions, and the characteristics and differences of these systems were explored by QSAR modeling. The results showed that the removal effect by MnO2 under acidic and neutral conditions and Fe(OH)(3) under acidic conditions were quantitatively described mainly by bond order (BO) and Fukui index (f (+) and f (0)), which reflected that oxidative degradation dominated. In contrast, most of the critical parameters of other systems were molecular descriptors represented by n-expressionry sumexpressiontion q(O) (the total charge of all the oxygen atoms in the molecule) and SAA (surface area of a molecule), which reflected that electrostatic adsorption and hydrogen-bond adsorption processes dominated.
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