LAUSR

Polychlorinated naphthalenes (PCNs) are widely distributed in the aquatic environment and can be transmitted through the food chain, which can amplify their toxic effects on human. To inhibit their transmission in the trophic level, this study aimed to predict the joint toxicity mechanism of polychlorinated naphthalenes (PCNs) to the key organisms and control scheme of its toxicity in the aquatic food chain (green algae-Daphnia magna-fish). The toxic effect grade and mode of action (MoA) of PCNs on the food chain were first predicted to guide the establishment of toxic mechanism model. QSAR models were constructed to quantify the mechanism of aquatic toxicity due to PCNs. The results showed the PCN compounds studied were highly toxic at all the trophic levels of the aquatic food chain. The binding ability of PCNs to the aquatic organisms was the main factor causing the toxicity of PCNs in the food chain, followed by electronic parameters EHOMO and ELUMO. Moreover, the binding ability between PCNs and food chain receptors was related to the molecular hydrophobicity, the hydrophobicity can be changed by adjusting the ability of PCNs to be adsorbed by sediment and their chlorine substituents, while the effect of PCNs electronic parameters (EHOMO and ELUMO) can be adjusted by their solvation effect. In addition, the macro-control scheme of PCN-based aquatic toxicity mechanism was established, and the molecular dynamics (MD) simulation confirmed its effectiveness and accessibility. The MD simulation showed the inhibition effect of nutrition-grade toxicity in the food chain was significant when the external stimulation conditions of solvation, anaerobic dechlorination and molecular adsorption were improved, with the decrease range of 66.26-263.16%, 198.93-323.98% and 189.24-549.48%, respectively. This work reveals new insights into the mechanism of PCNs joint toxicity to aquatic ecosystem food chain and develop appropriate strategies for its ecological risk management.