| Title: | Assessment of predictivity of volatile organic compounds carcinogenicity and mutagenicity by freeware in silico models |
| Author(s): | Guerra LR; de Souza AMT; Cortes JA; Lione VOF; Castro HC; Alves GG; |
| Address: | "Post-Graduation Program on Science and Biotechnology, Fluminense Federal University, Niteroi, Brazil. Faculty of Pharmacy, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil. Cell and Molecular Biology Department, Institute of Biology, Fluminense Federal University, Niteroi, Brazil. Cell and Molecular Biology Department, Institute of Biology, Fluminense Federal University, Niteroi, Brazil. Electronic address: gutopepe@yahoo.com.br" |
| DOI: | 10.1016/j.yrtph.2017.09.030 |
| ISSN/ISBN: | 1096-0295 (Electronic) 0273-2300 (Linking) |
| Abstract: | "The application of in silico methods is increasing on toxicological risk prediction for human and environmental health. This work aimed to evaluate the performance of three in silico freeware models (OSIRIS v.2.0, LAZAR, and Toxtree) on the prediction of carcinogenicity and mutagenicity of thirty-eight volatile organic compounds (VOC) related to chemical risk assessment for occupational exposure. Theoretical data were compared with assessments available in international databases. Confusion matrices and ROC curves were used to evaluate the sensitivity, specificity, and accuracy of each model. All three models (OSIRIS, LAZAR and Toxtree) were able to identify VOC with a potential carcinogenicity or mutagenicity risk for humans, however presenting differences concerning the specificity, sensitivity, and accuracy. The best predictive performances were found for OSIRIS and LAZAR for carcinogenicity and OSIRIS for mutagenicity, as these softwares presented a combination of negative predictive power and lower risk of false positives (high specificity) for those endpoints. The heterogeneity of results found with different softwares reinforce the importance of using a combination of in silico models to occupational toxicological risk assessment" |
| Keywords: | "Carcinogens/*toxicity Computer Simulation Databases, Factual Humans Models, Biological Mutagenesis/drug effects Mutagenicity Tests/*methods Mutagens/*toxicity Occupational Exposure/adverse effects Risk Assessment/*methods Sensitivity and Specificity Softw;" |
| Notes: | "MedlineGuerra, Lilia Ribeiro de Souza, Alessandra Mendonca Teles Cortes, Juliana Alves Lione, Viviane de Oliveira Freitas Castro, Helena Carla Alves, Gutemberg Gomes eng Netherlands 2017/10/04 Regul Toxicol Pharmacol. 2017 Dec; 91:1-8. doi: 10.1016/j.yrtph.2017.09.030. Epub 2017 Sep 29" |
