Multiple computer-automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri.
An acute toxicity model was constructed on the basis of 901 chemicals tested for toxicity against the luminescent bacteria Vibrio fischeri (formerly Photobacterium phosphoreum, the Microtox test). The model was created using the Multiple Computer-Automated Structure Evaluation (M-CASE) program. The model can correctly predict acute toxicity for 92% of the compounds with an error averaging 0.55 log units per median effect concentration (EC50). The main toxicophores, corresponding to polar and nonpolar narcosis, and other types of reactive chemicals were identified.
Klopman
Gilles
G
Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA. gxk6@po.cwru.edu
Stuart
Scott E
SE
D000826:Animal Testing Alternatives; D003198:Computer Simulation; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D023382:Toxicity Tests, Acute / Q000379:methods*; D014733:Vibrio / Q000187:drug effects*; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D014874:Water Pollutants, Chemical