Evolving Uses of Q SAR in Cancer Hazard Identification and Risk Assessment

Evolving Uses of (Q)SAR in Cancer Hazard Identification and Risk Assessment 

Brief Overview of (Q)SAR Systems/Softwares for Predicting Carcinogenic Potential of Chemicals 

ToxTree is the newest cancer hazard estimation tool downloadable at the European Chemical Bureau website (http //ecb.jrc.it/qsar/qsar-tools/index.php c=TOXTREE). It is a structural alert-based program with a decision tree approach. 

DEREK for Windows is a computer-based application that uses a knowledge base approach to predict toxic hazards (including carcinogenicity) of chemicals. It is developed by Lhasa Limited (http //www.lhasalimited.org/index.php cat=221 owner=220 sub cat=221), with SAR contribution from members. The cancer module contains alerts describing structural features associated with carcinogenicity. Each alert is supported by comment, references, and examples describing the evidence on which it has been based. 

A number of comparative/validation smdies have been conducted using external data or prospective bioassay smdies from the US NTP [e.g., Benigni and Zito (2004), Mayer et al. (2008)]. Essentially, the predictive performance may differ from different batches of chemicals. Each of these software packages has its own unique strengths and weaknesses for which the user should be aware. It is advisable to test drive the software using tested chemicals that are structurally related to your query chemical to ascertain that the software is properly trained. Use of more than one software is also advisable to compare and contrast in light of the rationales given. 

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