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Journal of Mathematical Chemistry

, Volume 44, Issue 2, pp 541–549 | Cite as

Partial Order Ranking for the aqueous toxicity of aromatic mixtures

  • Pablo R. Duchowicz
  • Martín G. Vitale
  • Eduardo A. Castro
Original Paper

Abstract

We apply a predictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to predict the joint toxicological effect.

Keywords

QSPR–QSAR theory Least Squares method Partial Order Ranking Vibrio fischeri Octanol/water partition coefficient 

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Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  • Pablo R. Duchowicz
    • 1
  • Martín G. Vitale
    • 1
  • Eduardo A. Castro
    • 1
  1. 1.Theoretical Chemistry Division, Chemistry Department, Research Institute of Theoretical and Applied Physical Chemistry (INIFTA)La Plata National UniversityLa PlataArgentina

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