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J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1623-9.

Assessment of the oral rat chronic lowest observed adverse effect level model in TOPKAT, a QSAR software package for toxicity prediction.

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Oak Ridge Institute for Science and Education, National Center for Environmental Assessment, Office of Research and Development, U.S. Environmental Protection Agency (NCEA-USEPA), Cincinnati, Ohio 45268, USA.


The performance of the rat chronic lowest observed adverse effect level (LOAEL, the lowest exposure level at which there are biologically significant increases in the severity of adverse effects) model in Toxicity Prediction by Komputer Assisted Technology (TOPKAT), a commercial quantitative structure-activity relationship software package, was tested on a database of chemicals that are of interest to the U.S. EPA's Office of Pesticide Programs. The testing was repeated on a database of chemicals from three U.S. EPA sources that report peer-reviewed LOAELs. The results of this study were also contrasted with the results of the testing performed during TOPKAT's model-building process.

[Indexed for MEDLINE]

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