Mechanism-based quantitative structure-activity relationships on toxicity of selected herbicides to Chlorella vulgaris and Raphidocelis subcapitata.
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.
Ding
Guanghui
G
Key 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. guanghuid2001@yahoo.com.cn
Li
Xue
X
Zhang
Fan
F
Chen
Jingwen
J
Huang
Liping
L
Qiao
Xianliang
X
D048408:Chlorella vulgaris / Q000187:drug effects; D000460:Chlorophyta / Q000187:drug effects; D006540:Herbicides / Q000633:toxicity*; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D006540:Herbicides; D014874:Water Pollutants, Chemical