Skip to content

Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships

by Lorentz Jäntschi, Violeta Popescu, Sorana D. Bolboacǎ
Electronic Journal of Biotechnology ()
Get full text at journal

Abstract

The toxicity of thirty para-substituted phenols on Tetrahymena pyriformis was modelled using an original methodology that uses the complex structural information of the compounds. Two models were built. The methodology allows atomic properties to be assigned to toxicity based on the selection of pairs of descriptors from the entire family, which is called Molecular Descriptors Family (MDF). One model has two independent structural descriptors and the other has four. The model with four descriptors proved to have high estimated and predictive abilities (over 97% of toxicity could be explained by structural information). The partial charge distribution by bonds (molecular topology) and space (molecular geometry) interaction proved to be related with the toxicity of para-substituted phenols on Tetrahymena pyriformis. The predictive ability of the model was tested by using the following methods: the cross-validation leave-one-out and the training versus test experiments. The comparisons among the models were performed using the correlated correlations method. The embedding of the complex information from the structure using MDF methodology can lead to further investigations of the mechanism of chemicals toxicity on Tetrahymena pyriformis. © 2008 by Pontificia Universidad Católica de Valparaíso.

Cite this document (BETA)

Authors on Mendeley

Readership Statistics

7 Readers on Mendeley
by Discipline
 
29% Chemistry
 
29% Medicine and Dentistry
 
14% Environmental Science
by Academic Status
 
29% Professor
 
29% Professor > Associate Professor
 
14% Other
by Country
 
14% Poland

Sign up today - FREE

Mendeley saves you time finding and organizing research. Learn more

  • All your research in one place
  • Add and import papers easily
  • Access it anywhere, anytime

Start using Mendeley in seconds!

Sign up & Download

Already have an account? Sign in