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

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 pai...

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Autores principales:	Jäntschi,Lorentz, Popescu,Violeta, Bolboaca,Sorana D
Lenguaje:	English
Publicado:	Pontificia Universidad Católica de Valparaíso 2008
Materias:	para-substituted phenol derivatives structure-activity relationships Tetrahymena pyriformis toxicity
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-34582008000300012
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spelling	oai:scielo:S0717-345820080003000122009-01-30Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationshipsJäntschi,LorentzPopescu,VioletaBolboaca,Sorana D para-substituted phenol derivatives structure-activity relationships Tetrahymena pyriformis toxicity 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.info:eu-repo/semantics/openAccessPontificia Universidad Católica de ValparaísoElectronic Journal of Biotechnology v.11 n.3 20082008-07-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-34582008000300012en10.4067/S0717-34582008000300012
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	para-substituted phenol derivatives structure-activity relationships Tetrahymena pyriformis toxicity
spellingShingle	para-substituted phenol derivatives structure-activity relationships Tetrahymena pyriformis toxicity Jäntschi,Lorentz Popescu,Violeta Bolboaca,Sorana D Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships
description	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.
author	Jäntschi,Lorentz Popescu,Violeta Bolboaca,Sorana D
author_facet	Jäntschi,Lorentz Popescu,Violeta Bolboaca,Sorana D
author_sort	Jäntschi,Lorentz
title	Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships
title_short	Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships
title_full	Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships
title_fullStr	Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships
title_full_unstemmed	Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships
title_sort	toxicity caused by para-substituted phenols on tetrahymena pyriformis: the structure-activity relationships
publisher	Pontificia Universidad Católica de Valparaíso
publishDate	2008
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-34582008000300012
work_keys_str_mv	AT jantschilorentz toxicitycausedbyparasubstitutedphenolsontetrahymenapyriformisthestructureactivityrelationships AT popescuvioleta toxicitycausedbyparasubstitutedphenolsontetrahymenapyriformisthestructureactivityrelationships AT bolboacasoranad toxicitycausedbyparasubstitutedphenolsontetrahymenapyriformisthestructureactivityrelationships
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Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships

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