Study on acute toxicity and structure-activity relationship of Daphnia magna exposed to naphthoquinones.

The acute toxicities of the six naphthoquinone compounds on Daphnia magna (D. magna) at 48 h were classified as harmful, toxic, and very toxic. The results indicated that logP played an important part in the toxicity of compounds to organism. And 1-carbonyl or the other hydrophobic substituents of the naphthoquinone compounds are likely to mediate the binding of the compound to the target via hydrogen bonding and hydrophobic interactions. Our results provided a foundation for further investigation using 3D-QSAR and HQSAR to evaluate the aquatic ecological risk and the mechanism of toxicity of naphthoquinones.