Hormesis is a biphasic concentration–response relationship. During the luminescence inhibition test of Vibrio qinghaiensis sp.-Q67 (Q67), some organic solvents display the hormesis phenomenon. However, the mechanism of hormesis with respect to organic solvents remains unclear. This study focuses on luciferase, which is the key factor in luminescent reactions, and explores its role in the mechanism of hormesis. Q67 luciferase has two subunits, α and β. Molecular docking and molecular dynamics simulations were carried out by taking organic solvents as ligand and the two subunits as receptor. In addition, the binding free energies of the complexes formed by the ligand and Q67 luciferase were calculated. The results showed that the organic solvent ligands exhibiting hormesis bind to the β subunit first, while those that do not exhibit hormesis bind more easily to the α subunit. The hormetic organic solvents bind to β subunit first at low concentration, and change the flexibility of residues Ser145–Arg165 located on the α subunit; this enables flavin mononucleotide (FMN) to bind to the α subunit, exhibiting the hormesis phenomenon. With the increasing concentration, redundant molecules start to bind to the α subunit and compete with/block FMN binding to the α subunit, resulting in inhibition.
Treatment of wastewater in municipal wastewater treatment plants has become a major barrier to organic pollutants entering the aquatic environment. In this study, qualitative screening of organic micropollutants was conducted in a typical municipal wastewater treatment plant (MWWTP) using gas chromatography-mass spectrometry (GC–MS). The identified compounds were prioritized according to their comprehensive scores ranked by detection frequency, semi-quantitative concentration, bioaccumulation, ecotoxicity, and biodegradability. The results showed dibutyl phthalate, antioxidant 2246, methyl stearate, 2,4,6-tri‑tert-butylphenol, and dioctyl phthalate had the top five scores and were ranked as priority organic pollutants in the municipal wastewater. The individual and joint toxicity determinations of the five compounds were carried out by a bioluminescence inhibition assay using Vibrio qinghaiensis sp.-Q67 ( V. qinghaiensis ). The individual toxicity assay results of these pollutants on V. qinghaiensis demonstrated that the order of the acute toxicity of the five priority organic pollutants was as follows: dioctyl phthalate> dibutyl phthalate> methyl stearate> antioxidant 2246> 2,4,6-tri‑tert-butylphenol. The joint toxicity showed partial addition or antagonism among these pollutants. The prediction results of the mixed toxicity were compared between the concentration addition model and the independent action model, indicating that a single traditional prediction model could not accurately predict the mixed toxicity of different types of organic pollutants, and that a comprehensive application of model prediction could improve the accuracy of mixed toxicity prediction. This method could provide a theoretical basis for systematic screening and toxicity prediction of pollutants in wastewater.
危险品化学品经营许可证（带存储）