Prediction of mutagenicity and carcinogenicity using in silico modelling: A case study of polychlorinated biphenyls

^$Presented at the 8^th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, CMTPI-2015, June 21–25, 2015, Chios, Greece.

Abstract

In silico modelling is an important alternative method for the evaluation of properties of chemical compounds. Basically, two concepts are used in its applications: QSAR modelling for endpoint predictions, and grouping (categorization) of large groups of chemicals. In the presented report we address both of these concepts. As a case study we present the results on a set of polychlorinated biphenyls (PCBs) and some of their metabolites. Their mutagenicity and carcinogenic potency were evaluated with CAESAR and T.E.S.T. models, which are freely available over the internet. We discuss the value and reliability of the predictions, the applicability domain of models and the ability to create prioritized groupings of PCBs as a category of chemicals.

Keywords:

• QSAR model CAESAR
• QSAR model T.E.S.T
• grouping
• mutagenicity of PCBs
• carcinogenicity of PCBs

Acknowledgement

MV thanks the Slovenian Research Agency (ARRS) for the support of our research under contract P1-0017.

Disclosure statement

There is no potential conflict of interest reported by the authors.

Notes

^$ Presented at the 8^th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, CMTPI-2015, June 21–25, 2015, Chios, Greece.