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

SAR and QSAR in Environmental Research
Marjan Vracko, S Bobst

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.

References

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Aug 22, 2006·Accident; Analysis and Prevention·D L Robinson
May 5, 2009·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·E BenfenatiC Yang
Aug 4, 2010·Chemistry Central Journal·Natalja FjodorovaEmilio Benfenati
Apr 16, 2013·Ecotoxicology and Environmental Safety·Xiaolin LiHongxia Yu
May 28, 2013·Regulatory Toxicology and Pharmacology : RTP·Monika NendzaGerrit Schüürmann
Nov 11, 2014·Journal of Cheminformatics·Matteo FlorisEmilio Benfenati
Dec 17, 2014·SAR and QSAR in Environmental Research·G GiniE Benfenati
Mar 10, 2015·Environmental Research·Rachel E EllsworthDarrell L Ellsworth
Jun 10, 2015·Toxicology and Industrial Health·Obaid Faroon, Patricia Ruiz

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Methods Mentioned

BETA
in silico methods
ISS
PCA

Software Mentioned

Molecular Design
VEGA
Toxicity Estimation Software Tool
CAESAR
MDL
WEKA
ISS
DRAGON

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