Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity
Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity
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DOI：
10.1021/tx0601814
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发表时间：
2006-11-20
影响因子：
4.1
通讯作者：
Benfenati, Emilio
中科院分区：
文献类型：
--
作者：
Casalegno, Mose';Sello, Guido;Benfenati, Emilio
In the framework of pesticide risk assessment, a fragment-based QSAR approach is presented to correlate LC50-96 h acute toxicity to the rainbow trout (Oncorhynchus mykiss). While there are other fragment-based modeling routes, our approach exploits the possibility of prioritizing fragments' contributions to toxicity. On the assumption that one fragment might be mainly responsible for the molecular toxicity, we developed a three-stage modeling strategy to select the most important moieties and to establish their priorities at a molecular level. This strategy was tested on a heterogeneous dataset containing 282 pesticides, collected under the EU-funded project Demetra. Quantitative toxicity prediction yielded good results for the training set (R2(TR) = 0.85) and the test set (R2(TS) = 0.75). The advantages and limitations of the current priority strategy are examined.
