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Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships Electron. J. Biotechnol.
Jäntschi,Lorentz; Popescu,Violeta; Bolboaca,Sorana D.
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...
Tipo: Journal article Palavras-chave: Para-substituted phenol derivatives; Structure-activity relationships; Tetrahymena pyriformis; Toxicity.
Ano: 2008 URL: http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-34582008000300012
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