Quantitative structure-biotransformation relationships of organic micropollutants in aerobic and anaerobic wastewater treatments

生物转化 废水 无氧运动 环境化学 环境科学 化学 环境工程 生物 有机化学 生理学
作者
Lianxu Wang,Zhen Lei,Sining Yun,Xiaohuan Yang,Rong Chen
出处
期刊:Science of The Total Environment [Elsevier BV]
卷期号:912: 169170-169170
标识
DOI:10.1016/j.scitotenv.2023.169170
摘要

Biotransformation is one of the dominant processes to remove organic micropollutants (OMPs) in wastewater treatment. However, studies on the role of molecular structure in determining the biotransformation rates of OMPs are limited. We evaluated the biotransformation of 14 OMPs belonging to different chemical classes under aerobic and anaerobic conditions, and then explored the quantitative structure-biotransformation relationships (QSBRs) of the OMPs based on biotransformation rates using valid molecular structure descriptors (electrical and physicochemical parameters). Pseudo-first-order kinetic modeling was used to fit the biotransformation rate, and only 3 of the 14 OMPs showed that the biotransformation rate constant (kbio) values were higher under anaerobic conditions than aerobic conditions, indicating that aerobic conditions were more favorable for biotransformation of most OMPs. QSBRs infer that the electrophilicity index (ω) is a reliable predictor for OMPs biotransformation under aerobic conditions. ω corresponds to the interaction between OMPs and microbial enzyme active sites, this process is the rate-limiting step of biotransformation. However, under anaerobic conditions the QSBR based on ω was not significant, indicating that specific functional groups may be more critical than electrophilicity. In conclusion, QSBRs can serve as alternative tools for the prediction of the biotransformation of OMPs and provide further insights into the factors that influence biotransformation.
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