The ‘benign by design’ concept is an emerging tool for developing green and sustainable chemistry. However, in order for this approach to work information on a compound’s biodegradability needs to be available at an early stage, even before synthesis. In view of this, computer models for predicting biodegradation are increasingly important.
In this critical review, the authors discuss and evaluate some of the fundamental problems in modeling biodegradation, as well as more general issues in modeling compound properties by quantitative structure-property/activity relationships.
This article has been made free to access until the 4th April 2012! Click on the link below to find out more…
Modeling and predicting aquatic aerobic biodegradation – a review from a user’s perspective, Christoph Rücker and Klaus Kümmerer, Green Chem., 2012, DOI: 10.1039/C2GC16267A
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