Modeling and predicting aquatic aerobic biodegradation - a review from a user's perspective

被引:80
作者
Ruecker, Christoph [1 ]
Kuemmerer, Klaus [1 ]
机构
[1] Univ Luneburg, Inst Sustainable & Environm Chem, D-21335 Luneburg, Germany
关键词
MINNESOTA BIOCATALYSIS/BIODEGRADATION DATABASE; PATHWAY PREDICTION; READY BIODEGRADABILITY; TRANSFORMATION PRODUCTS; APPLICABILITY DOMAIN; EXTERNAL VALIDATION; CHEMICAL-STRUCTURE; ORGANIC-COMPOUNDS; EXPERT-SYSTEMS; HALF-LIVES;
D O I
10.1039/c2gc16267a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
In the context of sustainable and green chemistry, the 'benign by design' concept requires information on a compound's biodegradability to be available at an early stage, even before synthesis. Computer models for predicting biodegradation therefore are increasingly important. In this work various approaches to predict aquatic aerobic biodegradation are critically reviewed from a user's point of view. Some fundamental problems in modeling biodegradation are discussed, as well as more general issues in modeling of compound properties by quantitative structure-property/activity relationships (QSPR/QSAR).
引用
收藏
页码:875 / 887
页数:13
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