Prediction of Toxicity Using Quantitative Structure-Activity Relationships

  • Gy. Dura
  • G. N. Krasovski
  • Z. I. Zholdakova
  • G. Mayer
Part of the Archives of Toxicology book series (TOXICOLOGY, volume 8)

Abstract

The relationships between toxicity and physicochemical indices of derivates of four chemical groups: of phenol, benzene, aniline and aliphatic amine were studied.

Using the Hansch model the feasibility of using the octanol/water partition coefficient, electronic and steric constants was estimated.

The acute lethal doses and no effect levels for rats were found not to be predictable using these parameters. The molecular connectivity indices, which describe the topology of the molecular structure have shown a closer relationship to toxicity, than the physicochemical parameters.

The application of both physicochemical and molecular connectivity indices provided the best correlations and has been recommended for prediction of toxicological parameters.

Key words

Quantitative Structure-Activity Relationship Molecular connectivity Prediction of toxicity 

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References

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Copyright information

© Springer-Verlag 1985

Authors and Affiliations

  • Gy. Dura
    • 1
  • G. N. Krasovski
    • 2
  • Z. I. Zholdakova
    • 2
  • G. Mayer
    • 1
  1. 1.National Institute of HygieneBudapestHungary
  2. 2.Sysin Institute of General and Community HygieneMoscowUSSR

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