A novel approach: chemical relational databases, and the role of the ISSCAN database on assessing chemical carcinogenicity.

Mutagenicity and carcinogenicity databases are crucial resources for toxicologists and regulators involved in chemicals risk assessment. Until recently, existing public toxicity databases have been constructed primarily as "look-up-tables" of existing data, and most often did not contain chemical structures. Concepts and technologies originated from the structure-activity relationships science have provided powerful tools to create new types of databases, where the effective linkage of chemical toxicity with chemical structure can facilitate and greatly enhance data gathering and hypothesis generation, by permitting: a) exploration across both chemical and biological domains; and b) structure-searchability through the data. This paper reviews the main public databases, together with the progress in the field of chemical relational databases, and presents the ISSCAN database on experimental chemical carcinogens.

[1]  R Daniel Benz,et al.  Landscape of current toxicity databases and database standards. , 2006, Current opinion in drug discovery & development.

[2]  Ann M. Richard,et al.  Public Sources of Mutagenicity and Carcinogenicity Data: Use in Structure–Activity Relationship Models , 2003 .

[3]  R. Benigni.  Structure-activity relationship studies of chemical mutagens and carcinogens: mechanistic investigations and prediction approaches. , 2005, Chemical reviews.

[4]  A. Leo,et al.  Chem-bioinformatics: comparative QSAR at the interface between chemistry and biology. , 2002, Chemical reviews.

[5]  Romualdo Benigni,et al.  Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens , 2003 .

[6]  D. Dix,et al.  The ToxCast program for prioritizing toxicity testing of environmental chemicals. , 2007, Toxicological sciences : an official journal of the Society of Toxicology.

[7]  Munn Sharon j.,et al.  Alternative Approaches Can Reduce the Use of Test Animals under REACH. , 2004 .

[8]  Rainer Franke,et al.  General Introduction to QSAR , 2003 .

[9]  Sharon Munn,et al.  Assessment of additional testing needs under REACH Effects of (Q)SARS, risk based testing and voluntary industry initiatives , 2003 .

[10]  Ann M Richard,et al.  Chemical structure indexing of toxicity data on the internet: moving toward a flat world. , 2006, Current opinion in drug discovery & development.

[11]  Chihae Yang,et al.  The Art of Data Mining the Minefields of Toxicity Databases to Link Chemistry to Biology , 2006 .

[12]  Gallegos Saliner Ana.  Mini-Review on Chemical Similarity and Prediction of Toxicity , 2006 .

[13]  Emilio Benfenati,et al.  The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens , 2007, Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews.