QSAR models for Daphnia magna toxicity prediction of benzoxazinone allelochemicals and their transformation products
QSAR models for Daphnia magna toxicity prediction of benzoxazinone allelochemicals and their transformation products
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DOI：
10.1021/jf050918f
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发表时间：
2006-02-22
影响因子：
6.1
通讯作者：
Benfenati, E
中科院分区：
文献类型：
--
作者：
Lo Piparo, E;Fratev, F;Benfenati, E
The overall objective of this study is the ecotoxicological characterization of the benzoxazinone 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one (DIMBOA), the benzoxazolinones benzoxazolin-2-one (BOA) and 6-methoxybenzoxazolin-2-one (MBOA), and their transformation products: phenoxazinones 2-acetylamino-7-methoxy-3H-phenoxazin-3-one (AAMPO), 2-acetylamino-3H-phenoxazin-3-one (AAPO), 2-amino-7-methoxy-3H-phenoxazin-3-one (AMPO), and 2-amino-3H-phenoxazin-3-one (APO); aminophenol 2-aminophenol AP); acetamide N-(2-hydroxyphenyl)acetamide (HPAA); and malonamic acid amide N-(2-hydroxyphenyl)malonamic acid (HPMA). A comparison between empirical results and theoretical ones using rules-based prediction of toxicity was done, and it can be concluded that only the degradation metabolites exhibited significant ecotoxic effect. Using synthetic pesticides knowledge, several QSAR models were trained with various approaches and descriptors. The models generated exhibited good internal predictive ability (R-cv(2) > 0.6) and were used to predict the toxicity of the natural compounds studied.
