Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1002/qsar.200610121 |
| Title (Primary) | Estimation of compartmental half-lives of organic compounds - structural similarity versus EPI-Suite |
| Author | Kühne, R.
; Ebert, R.U.; Schüürmann, G. |
| Source Titel | QSAR & Combinatorial Science |
| Year | 2007 |
| Department | OEC |
| Volume | 26 |
| Issue | 4 |
| Page From | 542 |
| Page To | 549 |
| Language | englisch |
| Keywords | atom-centered fragments; degradation; half-life; K nearest neighbors; similarity |
| Abstract | A k Nearest Neighbors (KNN) approach is developed to extrapolate from existing semiquantitative compartmental half-lives of organic compounds to respective data for untested substances. It is based on the evaluation of structural similarity through atom-centered fragments (ACFs). For the model development and leave-one-out cross-validation, a set of 293 compounds with reference half-lives for the four compartments air, water, soil, and sediment was taken from literature. Comparative analysis of the model performance with results based on EPI-Suite predictions of degradation rates due to indirect photolysis, biodegradation, and hydrolysis demonstrates the superiority of the new approach to predict compartmental half-lives. The latter are needed as input information for modeling the multimedia fate and life-time of organic compounds. The discussion includes an analysis of the problems associated with converting process-specific loss rates into compartmental half-lives. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=1981 |
| Kühne, R., Ebert, R.U., Schüürmann, G. (2007): Estimation of compartmental half-lives of organic compounds - structural similarity versus EPI-Suite QSAR Comb. Sci. 26 (4), 542 - 549 10.1002/qsar.200610121 |
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