Estimating biodegradation half-lives for use in chemical screening.
Biodegradation half-lives are needed for many applications in chemical screening, but these data are not available for most chemicals. To address this, in phase one of this work we correlated the much more abundant ready and inherent biodegradation test data with measured half-lives for water and soil. In phase two, we explored the utility of the BIOWIN models (in EPI Suite) and molecular fragments for predicting half-lives. BIOWIN model output was correlated directly with measured half-lives, and new models were developed by re-regressing the BIOWIN fragments against the half-lives. All of these approaches gave the best results when used for binary (fast/slow) classification of half-lives, with accuracy generally in the 70-80% range. In the last phase, we used the collected half-life data to examine the default half-lives assigned by EPI Suite and the PBT Profiler for use as input to their level III multimedia models. It is concluded that estimated half-lives should not be used for purposes other than binning or prioritizing chemicals unless accuracy improves significantly.
Aronson
Dallas
D
Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, Suite 350, Syracuse, NY 13212, USA.
Boethling
Robert
R
Howard
Philip
P
Stiteler
William
W
D001673:Biodegradation, Environmental; D002621:Chemistry / Q000379:methods*; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006207:Half-Life; D008962:Models, Theoretical; D011237:Predictive Value of Tests; D012989:Soil Pollutants / Q000493:pharmacokinetics; D013329:Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000493:pharmacokinetics
D012989:Soil Pollutants; D014874:Water Pollutants, Chemical