Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: the structure-activity relationships
Electron. j. biotechnol
;
11(3): 110-121, July 2008. graf, tab
Article
in English
| LILACS
| ID: lil-531887
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 percent 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.
Full text:
Available
Index:
LILACS (Americas)
Main subject:
Phenols
/
Tetrahymena pyriformis
Type of study:
Prognostic study
Language:
English
Journal:
Electron. j. biotechnol
Journal subject:
Biotechnology
Year:
2008
Type:
Article
/
Project document
Affiliation country:
Romania
Institution/Affiliation country:
Iuliu Hatieganu University of Medicine and Pharmacy/RO
/
Technical University of Cluj-Napoca/RO
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