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An Examination of the Role of Rotational Barriers in the Toxicology of Pcb’s

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Book cover QSAR in Environmental Toxicology

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Abstract

The internal rotational barriers of PCB isomers were computed using the quantum mechanical INDO method and corrected for the known deficiencies of this semi—empirical model. Based on the hypothesis that the active molecule must be planar, a correlation coefficient (r2) equal to 0.98 was found between the arylhydrocarbon hydroxylase activation data and the fraction of planar conformers predicted from a Boltzmann like distribution.

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Author notes

  1. John M. Cullen

    Present address: Department of Chemistry, Harvard University Cambridge, Massachusetts, 02138, USA

Authors and Affiliations

  1. Environmental Contaminants Division National Water Research Institute, 5050, Burlington, Ontario, L7R 4A6, Canada

    Klaus L. E. Kaiser

Authors
  1. John M. Cullen
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  2. Klaus L. E. Kaiser
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Editor information

Editors and Affiliations

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

    Klaus L. E. Kaiser

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© 1984 D. Reidel Publishing Company.

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Cullen, J.M., Kaiser, K.L.E. (1984). An Examination of the Role of Rotational Barriers in the Toxicology of Pcb’s. In: Kaiser, K.L.E. (eds) QSAR in Environmental Toxicology. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6415-0_4

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  • DOI: https://doi.org/10.1007/978-94-009-6415-0_4

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-6417-4

  • Online ISBN: 978-94-009-6415-0

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