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Development of an acute oral toxicity dataset to facilitate assessment of existing QSARs and development of new models (WC10)
Citation:
Fitzpatrick, J. AND G. Patlewicz. Development of an acute oral toxicity dataset to facilitate assessment of existing QSARs and development of new models (WC10). Presented at Tenth World Congress on Alternatives and Animal Use in the Life Sciences, Seattle, Washington, August 20 - 24, 2017.
Impact/Purpose:
Abstract for presentation at WC10 on creating a large data base of acute oral toxicity data. This data will be used to test current models and build new ones.
Description:
Acute oral toxicity data are used to meet both regulatory and non-regulatory needs. Recently, there have been efforts to explore alternative approaches for predicting acute oral toxicity such as QSARs. Evaluating the performance and scope of existing models and investigating the feasibility of developing new models relies on a large set of curated acute toxicity data. We created a data set of rat oral LD50 values for16439 chemicals from a variety of sources. We used a subset of this dataset to: 1) evaluate LD50 predictions of two models TIMES and TEST, and 2) investigate the feasibility of developing new models using bioactivity data from Toxcast™ and Tox21. TIMES and TEST models had limited coverage. TIMES was able to make predictions for only 7% of the compounds tested, while TEST was able to make predictions for 23%. Our own ongoing modeling efforts have demonstrated a relationship between Toxcast™ assay results and acute oral toxicity. This abstract may not reflect U.S. EPA policy.
URLs/Downloads:
FITZPATRICK_ACUTE TOXICITY_QSAR EVALUATION_ABSTRACT.PDF (PDF, NA pp, 52.233 KB, about PDF)WC10 FITZPATRICK ACUTEORALTOXPREDICTIONS 170815_GP.CLEARED_FINAL_M.PDF (PDF, NA pp, 173.023 KB, about PDF)