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Bull Environ Contam Toxicol. 2009 Oct;83(4):520-4. doi: 10.1007/s00128-009-9811-8. Epub 2009 Jul 7.

Mechanism-based quantitative structure-activity relationships on toxicity of selected herbicides to Chlorella vulgaris and Raphidocelis subcapitata.

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  • 1Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, 116024 Dalian, People's Republic of China.


Four quantitative structure-activity relationships were developed for toxicity of selected photosynthesis (PHS) inhibitors and acetolactate synthase (ALS) inhibitors to Chlorella Vulgaris and Raphidocelis subcapitata using a mechanism-based approach. These models have good fitness and predictive ability. The potential of electron transfer, intermolecular interactions with weak electron-transfer, and intermolecular dispersive interactions between PHS inhibitors and the active site of action are key factors influencing the toxicity of these PHS inhibitors. Intermolecular weak electron-transfer interactions and intermolecular dispersive interactions mainly determine the toxicity of these ALS inhibitors. Sulfonyl is an important functional group governing the toxicity of ALS inhibitors investigated.

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