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. ORCID logo ; 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