Environmental Chemistry

Multiple computer-automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri

  1. Gilles Klopman1,2,*,
  2. Scott E. Stuart2

Article first published online: 3 NOV 2009

DOI: 10.1002/etc.5620220302

Issue

Environmental Toxicology and Chemistry

Environmental Toxicology and Chemistry

Volume 22, Issue 3, pages 466–472, March 2003

Additional Information

How to Cite

Klopman, G. and Stuart, S. E. (2003), Multiple computer-automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri. Environmental Toxicology and Chemistry, 22: 466–472. doi: 10.1002/etc.5620220302

Author Information

  1. 1

    Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA

  2. 2

    MULTICASE, 22 Hyde Park, Beachwood, Ohio 44122, USA

*Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA

Publication History

  1. Issue published online: 3 NOV 2009
  2. Article first published online: 3 NOV 2009
  3. Manuscript Accepted: 8 AUG 2002
  4. Manuscript Received: 27 FEB 2002

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Keywords:

  • Vibrio fischeri;
  • M-CASE;
  • Toxicity;
  • Narcosis;
  • Microtox®

Abstract

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.

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