Estimating biodegradation half-lives for use in chemical screening

摘要: Abstract Biodegradation half-lives are needed for many applications in chemical screening, but these data not available most chemicals. To address this, phase one of this work we correlated the much more abundant ready and inherent biodegradation test with measured water soil. In two, explored utility BIOWIN™ models (in EPI Suite™) molecular fragments predicting half-lives. model output was directly half-lives, new were developed by re-regressing against All approaches gave best results when used binary (fast/slow) classification accuracy generally 70–80% range. last phase, collected half-life to examine default assigned Suite™ PBT Profiler™ use as input their level III multimedia models. It is concluded that estimated should be purposes other than binning or prioritizing chemicals unless improves significantly.