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Electronic Journal of Biotechnology
Universidad Católica de Valparaíso
ISSN: 0717-3458
Vol. 11, No. 3, 2008
Bioline Code: ej08041
Full paper language: English
Document type: Research Article
Document available free of charge

Electronic Journal of Biotechnology, Vol. 11, No. 3, 2008

 en Toxicity caused by para-substituted phenols on Tetrahymena pyriformis check for this species in other resources : the structure-activity relationships
Jäntschi, L.; Popescu, V. & Bolboacă, S.D.

Abstract

The toxicity of thirty para-substituted phenols on Tetrahymena pyriformis check for this species in other resources 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.

Keywords
para-substituted phenol derivatives, structure-activity relationships, Tetrahymena pyriformis, toxicity.

 
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