TY - JOUR
T1 - Evaluation of QSAR models for the prediction of ames genotoxicity
T2 - A retrospective exercise on the chemical substances registered under the EU REACH regulation
AU - Cassano, Antonio
AU - Raitano, Giuseppa
AU - Mombelli, Enrico
AU - Fernández, Alberto
AU - Cester, Josep
AU - Roncaglioni, Alessandra
AU - Benfenati, Emilio
PY - 2014/7/1
Y1 - 2014/7/1
N2 - 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.
AB - 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.
KW - QSAR
UR - http://www.scopus.com/inward/record.url?scp=84907531777&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84907531777&partnerID=8YFLogxK
U2 - 10.1080/10590501.2014.938955
DO - 10.1080/10590501.2014.938955
M3 - Article
C2 - 25226221
AN - SCOPUS:84907531777
VL - 32
SP - 273
EP - 298
JO - Environmental Carcinogenesis and Ecotoxicology Reviews
JF - Environmental Carcinogenesis and Ecotoxicology Reviews
SN - 1059-0501
IS - 3
ER -