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QSAR in Environmental Toxicology - II pp 135–152Cite as

QSAR Studies for Fish Toxicity Data of Organophosphorus Compounds and other Classes of Reactive Organic Compounds

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Abstract

In this study, QSAR analyses were applied to fish toxicity data on a series of 11 organophosphorus compounds. The tested compounds consisted of phenyl substituted derivatives of 0,0-dimethyl-0-phenyl phosphorothioate. Fish toxicity data were determined as LC50 values to guppy (Poecilia reticulata). The sum of π constants is used as descriptor for hydrophobicity.

In addition to the parameter for hydrophobicity, first order rate constants towards 4-nitrobenzylpyridine (kNBP) and Hammett σ constants were used as descriptors for possible electronic effects. The experimentally determined rate constants towards NBP were linearily correlated with σ constants.

The log LC50 of the organophosphorus compounds appeared to be correlated with both hydrophobicity (π constants) and descriptors for electronic effects (Hammett σ constants or log kNBP). A QSAR equation, based only on the hydrophobicity of the compounds, was of minor quality.

In addition to the QSAR study to fish LC50 data of the tested organophos-phorus compounds, the influence of chemical reactivity towards NBP on fish toxicity and the applicability of the NBP test is discussed in more detail.

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Authors and Affiliations

  1. Department of Veterinary Pharmacology, Pharmacy and Toxicology, University of Utrecht, PO Box 80176, 3508 TD, Utrecht, The Netherlands

    Joop Hermens, Jack De Bruijn, Jean Pauly & Willem Seinen

Authors
  1. Joop Hermens
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  2. Jack De Bruijn
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  3. Jean Pauly
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  4. Willem Seinen
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Editor information

Editors and Affiliations

  1. National Water Research Institute, Canada Centre for Inland Waters, Burlington, Ontario, Canada

    Klaus L. E. Kaiser

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© 1987 D. Reidel Publishing Company

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Hermens, J., Bruijn, J.D., Pauly, J., Seinen, W. (1987). QSAR Studies for Fish Toxicity Data of Organophosphorus Compounds and other Classes of Reactive Organic Compounds. In: Kaiser, K.L.E. (eds) QSAR in Environmental Toxicology - II. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3937-0_12

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  • DOI: https://doi.org/10.1007/978-94-009-3937-0_12

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8246-4

  • Online ISBN: 978-94-009-3937-0

  • eBook Packages: Springer Book Archive

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