Fish acute toxicity syndromes and their use in the QSAR approach to hazard assessment

McKim, J M; Bradbury, S P; Niemi, G J

doi:10.1289/ehp.8771171

Cited by 210Environmental Toxicology and EcotoxicologyComputational Drug Discovery MethodsEnvironmental Chemistry and Analysis

Fish acute toxicity syndromes and their use in the QSAR approach to hazard assessment

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McKim, J M, Bradbury, S P, Niemi, G J·1987·Environmental Health Perspectives

DOI 10.1289/ehp.8771171PMC PMC1474360

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Abstract

Implementation of the Toxic Substances Control Act of 1977 creates the need to reliably establish testing priorities because laboratory resources are limited and the number of industrial chemicals requiring evaluation is overwhelming. The use of quantitative structure activity relationship (QSAR) models as rapid and predictive screening tools to select more potentially hazardous chemicals for in-depth laboratory evaluation has been proposed. Further implementation and refinement of quantitative structure-toxicity relationships in aquatic toxicology and hazard assessment requires the development of a "mode-of-action" database. With such a database, a qualitative structure-activity relationship can be formulated to assign the proper mode of action, and respective QSAR, to a given chemical structure. In this review, the development of fish acute toxicity syndromes (FATS), which are toxic-response sets based on various behavioral and physiological-biochemical measurements, and their projected use in the mode-of-action database are outlined. Using behavioral parameters monitored in the fathead minnow during acute toxicity testing, FATS associated with acetylcholinesterase (AChE) inhibitors and narcotics could be reliably predicted. However, compounds classified as oxidative phosphorylation uncouplers or stimulants could not be resolved. Refinement of this approach by using respiratory-cardiovascular responses in the rainbow trout, enabled FATS associated with AChE inhibitors, convulsants, narcotics, respiratory blockers, respiratory membrane irritants, and uncouplers to be correctly predicted.

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QSPR modeling is based on statistical analysis of data sets and has been frequently used in medicinal chemistry and chemical toxicology to predict efficacy and/or toxicity of small molecules.
“QSPR modeling is based on the statistical analysis of the data sets and has been frequently used in the field of medicinal chemistry and chemical toxicology for the prediction of efficacy and/or toxicity of small molecules [220].”
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Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow ( Pimephales promelas )
Russom, C. L., Bradbury, S. P., Broderius, S. J., Hammermeister, D. E., & Drummond, R. A. (1997) · Environmental Toxicology and Chemistry · doi:10.1002/etc.5620160514 · Cited by 564 · see citing works
Self-citation
Study on the acute toxicity of chemicals to fish by QSAR model
Shen, S. (2011) · Xiandai huagong
Prediction of acute toxicity in fish by using QSAR methods and chemical modes of action
Lozano, S., Lescot, E., Halm‐Lemeille, M., Lepailleur, A., Bureau, R., & Rault, S. (2009) · Journal of Enzyme Inhibition and Medicinal Chemistry · doi:10.3109/14756360903169857 · Cited by 18 · see citing works
Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas). Environmental Toxicology and Chemistry 16
Russom, C. L., Bradbury, S. P., Broderius, S. J., Hammermeister, D. E., & Drummond, R. A. (1997)
Self-citation

Authors: McKim, J. M., Bradbury, S. P., & Niemi, G. J.
Affiliations: Environmental Protection Agency (US)
ORCID: Bradbury, S P
Niemi, G J
Venue: Environmental Health Perspectives
Publisher: American Chemical Society (ACS)
Published: 1987-04
Volume: 71
Pages: 171-186
ISSN: 0091-6765 (ISSN-L)
1552-9924
DOI: 10.1289/ehp.8771171
PMC: PMC1474360
OpenAlex: W1975650851
Cited by: 210
References: 84
Citations by year: 2026: 2 · 2025: 5 · 2024: 5 · 2023: 5 · 2022: 3 · 2021: 8 · 2020: 3 · 2019: 3 · 2018: 12 · 2017: 11 · 2016: 5 · 2015: 6 · 2014: 2 · 2013: 4
FWCI: 2.50
Type: journal article
Language: en
Open access: gold
doi.org
Licence: public-domain
Locations: Environmental Health Perspectives (publishedVersion, public-domain)
PubMed Central (publishedVersion)
PubMed (publishedVersion)
Topics: Physical Sciences › Environmental Science › Health, Toxicology and Mutagenesis › Environmental Toxicology and Ecotoxicology
Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
Physical Sciences › Environmental Science › Environmental Chemistry › Environmental Chemistry and Analysis
Keywords: QSAR, hazard assessment, fathead minnow, rainbow trout, acetylcholinesterase inhibitors, narcotics, convulsants, aquatic toxicology, compound screening, Toxic Substances Control Act
MeSH terms: Animals, Fishes, Lethal Dose 50, Structure-Activity Relationship, Water Pollutants, Water Pollutants, Chemical

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Fish acute toxicity syndromes and their use in the QSAR approach to hazard assessment

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