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(M/MF195) QSAR of aliphatic amines using the embryotest with the zebrafish Danio rerio. Brust, Kristin1, Mueller, Martin 2, Nagel, Roland1, 1 2 ABSTRACT- QSARs are an important scientifically tool and routinely used in predicting toxicology and ecotoxicology. To define relevant parameters for a structure-activity relationship physicochemical properties of chemicals will be linked with a particular toxicological endpoint. Previous studies with aliphatic amines and fish were found to be insufficient with regard to the existing database. The heterogeneity of the fish species used, the test durations as well as the recorded endpoints may be responsible for this circumstance. Therefore, primary, secondary and tertiary amines were tested with a single model. As a model organism, the embryos of the zebrafish Danio rerio were used. Toxicity tests were performed to recording lethal as well as sublethal effects. The calculated effect concentrations (e.g. 48-h LC50) as a measure for the biological activity were related to the lipophilicity as one structural property. Significant correlations could be found for the most of the tested amines. The results of the toxicity tests as well as the observed effects will be shown. These data will be correlated to different numerical molecular descriptors and a QSAR of aliphatic amines for fish will be established. Key words: QSAR, aliphatic amines, embryotest, molecular descriptors |
