TY - JOUR

T1 - Modeling and predicting aquatic aerobic biodegradation

T2 - a review from a user’s perspective.

AU - Rücker, Christoph

AU - Kümmerer, Klaus

PY - 2012/4

Y1 - 2012/4

N2 - 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). © 2012 The Royal Society of Chemistry.

AB - 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). © 2012 The Royal Society of Chemistry.

KW - Chemistry

KW - Sustainability Science

UR - http://www.scopus.com/inward/record.url?scp=84859153143&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/0a639a45-c306-35d4-9a1c-e5e59d17b591/

U2 - 10.1039/c2gc16267a

DO - 10.1039/c2gc16267a

M3 - Scientific review articles

VL - 14

SP - 875

EP - 887

JO - Green Chemistry

JF - Green Chemistry

SN - 1463-9262

IS - 4

ER -