Prediction of mutagenicity and carcinogenicity using in silico modelling: A case study of polychlorinated biphenyls.
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.
a Kemijski Inštitut/National Institute of Chemistry , Ljubljana , Slovenia.
M
M
Vračko
b Nexeo Solutions LLC , Texas , USA.
S
S
Bobst
D002273:Carcinogens / Q000737:chemistry / Q000633:toxicity*; D003198:Computer Simulation; D008956:Models, Chemical; D009153:Mutagens / Q000737:chemistry / Q000633:toxicity*; D011078:Polychlorinated Biphenyls / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012984:Software
D002273:Carcinogens; D009153:Mutagens; D011078:Polychlorinated Biphenyls
QSAR model CAESAR; QSAR model T.E.S.T; carcinogenicity of PCBs; grouping; mutagenicity of PCBs