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Therapeutics vs. Environmental Chemicals

  • • Therapeutics
  • - extensive biochemical and cell-based screening
  • - full battery of animal testing
  • - extensive clinical data
  • - detailed dose/exposure data exists
  • - risk is always balanced by benefit
  • • Environmental chemicals
  • - major data gaps in animal testing
  • - human data sporadic, primarily epidemiological, based on unintentional exposure
  • - risk is not balanced by benefit
  • • Both deal with toxicity and adverse outcome pathways

Challenges in Computational Toxicology

  • • Delineating initiating events in toxicity pathways
  • • Determining minimal concentrations at which biological events occur
  • • understanding relevant metabolic transformations of compounds and the proximal toxicant
  • • Discovering biomarkers of key events
  • • Determining susceptibility indicators

Hazard-Based Information Gathering

  • • Identify molecular targets or biological pathways linked to toxicity
  • - mode of action (MOA)/AOP anchor 1
  • - chemicals perturbing these can lead to an adverse event
  • - find information on assays used to probe molecular initiating events for these targets or pathways
  • - information linking a chemical to key assays can lead to a prediction of MoA/anchor 1
  • 312 Chapter 13
  • • Look for predictive in silico models
  • - prioritize chemicals based on the hazard of interest
  • - suggest/distinguish possible Aop/MoA for chemical(s)
 
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