Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Zeitschriften |
| DOI | 10.1002/minf.201200085 |
| Titel (primär) | Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna |
| Autor | Kühne, R.
; Ebert, R.-U.; von der Ohe, P.C.; Ulrich, N.; Brack, W.; Schüürmann, G. |
| Journal / Serie | Molecular Informatics |
| Erscheinungsjahr | 2013 |
| Department | OEC; WANA |
| Band/Volume | 32 |
| Heft | 1 |
| Seite von | 108 |
| Seite bis | 120 |
| Sprache | englisch |
| Keywords | Read-across; Aquatic Toxicity; Toxicity enhancement; Atom-centered fragments; Daphnia magna; Baseline narcosis |
| UFZ Querschnittsthemen | 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. |
| dauerhafte UFZ-Verlinkung | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=13241 |
| 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 |
|