Pharmaceutical Chemistry Journal

, Volume 49, Issue 2, pp 104–110 | Cite as

QSAR Investigation of Acute Toxicity of Organic Acids and their Derivatives Upon Intraperitoneal Injection in Mice

  • O. V. Tin’kov
  • P. G. Polishchuk
  • A. G. Artemenko
  • V. E. Kuz’min
Article
  • 96 Downloads

The structure—acute-toxicity relationship of organic acids and their derivatives was studied. The effect of the structure of 88 organic compounds on the acute toxicity upon i.p. administration in mice was studied using 2D simplex representation of the molecular structure and partial least-squares methods. Satisfactory quantitative structure—activity relationship (QSAR) models were constructed and analyzed to reveal the structural fragments that enhance toxicity.

Keywords

acute toxicity simplex descriptors QSAR modeling 

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Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • O. V. Tin’kov
    • 1
  • P. G. Polishchuk
    • 2
  • A. G. Artemenko
    • 2
  • V. E. Kuz’min
    • 2
  1. 1.T. G. Shevchenko Transdniestria State UniversityTiraspolRepublic of Moldova
  2. 2.A. V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of UkraineOdessaUkraine

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