Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1002/minf.201200085
Title (Primary) Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna
Author Kühne, R. ORCID logo ; Ebert, R.-U.; von der Ohe, P.C.; Ulrich, N.; Brack, W.; Schüürmann, G.
Journal Molecular Informatics
Year 2013
Department OEC; WANA
Volume 32
Issue 1
Page From 108
Page To 120
Language englisch
Keywords Read-across; Aquatic Toxicity; Toxicity enhancement; Atom-centered fragments; Daphnia magna; Baseline narcosis
UFZ wide themes RU2;
Abstract According to the European REACH Directive, the acute daphnid toxicity needs to be assessed for industrial chemicals with market volumes ≥1 t/a. Employing a data set of 1365 organic compounds with experimental 48-h LC50 data for Daphnia magna, a read-across approach has been developed that makes use of the atom-centered fragment (ACF) method as quantitative measure for structural similarity. Both quantitative log LC50 predictions and a discrimination between narcosis-level and excess toxicity can be obtained, augmented by similarity-triggered information that characterizes a compound as inside or outside the quantitative or qualitative model domain. Reading across proceeds as interpolation of the toxicity enhancement (Te) over predicted narcosis-level toxicity, taking experimental log Te values from similarity-selected reference compounds as input. The resultant decision tree model yields r2=0.85 and rms=0.66 for the subset of 757 compounds (56 %) identified as inside the quantitative model domain, and can handle further 318 compounds (23 %) with the categorical submodel, with 290 compounds (21 %) being outside its domain. The new in silico approach appears useful as ITS (Integrated Testing Strategy) tool for the daphnid toxicity assessment. The discussion includes a comparison of Kow- and LSER-predicted narcosis-level toxicity in the read-across context.

Persistent UFZ Identifier
Kühne, R., Ebert, R.-U., von der Ohe, P.C., Ulrich, N., Brack, W., Schüürmann, G. (2013):
Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna
Mol. Inf. 32 (1), 108 - 120