Building an organ-specific carcinogenic database for SAR analyses

Journal of Toxicology and Environmental Health. Part a
John F YoungRalph L Kodell

Abstract

FDA reviewers need a means to rapidly predict organ-specific carcinogenicity to aid in evaluating new chemicals submitted for approval. This research addressed the building of a database to use in developing a predictive model for such an application based on structure-activity relationships (SAR). The Internet availability of the Carcinogenic Potency Database (CPDB) provided a solid foundation on which to base such a model. The addition of molecular structures to the CPDB provided the extra ingredient necessary for SAR analyses. However, the CPDB had to be compressed from a multirecord to a single record per chemical database; multiple records representing each gender, species, route of administration, and organ-specific toxicity had to be summarized into a single record for each study. Multiple studies on a single chemical had to be further reduced based on a hierarchical scheme. Structural cleanup involved removal of all chemicals that would impede the accurate generation of SAR type descriptors from commercial software programs; that is, inorganic chemicals, mixtures, and organometallics were removed. Counterions such as Na, K, sulfates, hydrates, and salts were also removed for structural consistency. Structural modificati...Continue Reading

References

May 1, 1993·Journal of Toxicology and Environmental Health·L S Gold, T H Slone
Apr 1, 1997·Regulatory Toxicology and Pharmacology : RTP·J F ContreraJ J DeGeorge
Jan 13, 2001·Journal of Molecular Graphics & Modelling·E J MatthewsJ F Contrera
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Citations

Oct 17, 2012·SAR and QSAR in Environmental Research·C A CarrasquerA R Cunningham
Jan 24, 2006·SAR and QSAR in Environmental Research·J J ChenR L Kodell
Jul 4, 2006·SAR and QSAR in Environmental Research·J J ChenC-H Chen
Jul 21, 2006·Journal of Toxicology and Environmental Health. Part a·John F YoungRalph L Kodell
Mar 13, 2012·Briefings in Bioinformatics·Wei-Jiun Lin, James J Chen
May 1, 2012·Toxicological Sciences : an Official Journal of the Society of Toxicology·Russell S ThomasRussell D Wolfinger
Sep 2, 2008·Chemical Research in Toxicology·Albert R CunninghamSuzanne L Cunningham
Jul 16, 2021·Environmental Research·Meenakshi R VenkateswaranSureshkumar Periyasamy

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