Study on acute toxicity and structure-activity relationship of zebrafish (Danio rerio) exposed to naphthoquinones

In this paper, we evaluated the acute toxicity of five naphthoquinone compounds, expressed as median lethal concentration at 96 h (LC50) using zebrafish as a model. The five compounds were classified as harmful or very toxic. The Gaussian method was used to calculate the quantitative-chemical parameters of each compound. Based on the structure-activity relationship analysis, the interaction between the naphthoquinones and the target is likely mediated by 1-carbonyl and the hydrophobic fraction substituted in α -position of naphthoquinone via hydrogen bonding and hydrophobic interactions. Our results provide a foundation for evaluating the aquatic ecological risk and the mode of action of naphthoquinones in the environment.