Evaluation of QSAR models for the prediction of ames genotoxicity: a retrospective exercise on the chemical substances registered under the EU REACH regulation.
J Environ Sci Health C Environ Carcinog Ecotoxicol Rev
; 32(3): 273-98, 2014.
Article
en En
| MEDLINE
| ID: mdl-25226221
We evaluated the performance of seven freely available quantitative structure-activity relationship models predicting Ames genotoxicity thanks to a dataset of chemicals that were registered under the EU Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) regulation. The performance of the models was estimated according to Cooper's statistics and Matthew's Correlation Coefficients (MCC). The Benigni/Bossa rule base originally implemented in Toxtree and re-implemented within the Virtual models for property Evaluation of chemicals within a Global Architecture (VEGA) platform displayed the best performance (accuracy = 92%, sensitivity = 83%, specificity = 93%, MCC = 0.68) indicating that this rule base provides a reliable tool for the identification of genotoxic chemicals. Finally, we elaborated a consensus model that outperformed the accuracy of the individual models.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Salmonella typhimurium
/
Pruebas de Mutagenicidad
Tipo de estudio:
Observational_studies
/
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Environ Sci Health C Environ Carcinog Ecotoxicol Rev
Asunto de la revista:
SAUDE AMBIENTAL
/
TOXICOLOGIA
Año:
2014
Tipo del documento:
Article
País de afiliación:
Francia
Pais de publicación:
Estados Unidos