Computational Toxicology Research

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Tox21 Work Groups

Assays/Pathways

Identify key toxicity pathways/assays (with a focus on human cells) and prioritize assays for use at National Chemical Genomics Center (NCGC)
Identify methods for incorporating hepatic metabolism into in vitro assays
Consider approaches for evaluating compound, pathway, and cell-to-cell interactions

Co-Chairs: Kevin Gaido (FDA), Keith Houck (EPA), Kristine Witt (NTP), Menghang Xia (NCGC)

Establish library of >10,000 compounds with known structures for testing at the NCGC
Establish procedures for determining the identity, purity, and stability of each compound
Future, establish a library of water soluble compounds for testing at the NCGC
Future, establish a library of mixtures for testing at the NCGC

Co-Chairs: Donna Mendrick (FDA), Ann Richard (EPA), Cynthia Smith (NTP), Noel Southall (NCGC)

Evaluate response within and across assays/endpoints
Evaluate patterns of response and relationship to adverse health outcomes in experimental animals and humans
Make all data publicly accessible (CEBS, PubChem, ACToR)

Co-Chairs: Ruili Huang (NCGC), Richard Judson (EPA), Keith Shockley (NTP), Weida Tong (FDA)

Design studies to evaluate the relevance of prediction models and prioritization schemes developed from Tox21 data

Co-Chairs: Dan Benz (FDA), Jim Inglese (NCGC) Scott Masten (NTP), Kevin Crofton (EPA)