Models, Web Applications, and Databases for Chemical Safety Research


  • Exposure Analysis Modeling System
  • Facilitates the development of aquatic ecosystem models for the rapid evaluation of the fate, transport, and exposure concentrations of synthetic organic chemicals, such as pesticides, industrial materials, and leachates from disposal sites.
  • Markov Chain Nest Productivity Model
  • Estimates the impact of pesticide exposures on the reproduction success of bird populations.
  • Markov Chain Nest Productivity Model Estimating Tool
    Estimates probabilities of failure in the presence of competing risks.
  • Stochastic Human Exposure and Dose Simulation (SHEDS) Models
    The SHEDS models are probabilistic models that can simulate cumulative (multiple chemicals) or aggregate (single chemical) exposures over time for a population via residential and dietary routes of exposure for a variety of multimedia, multipathway environmental chemicals.
  • Web-ICE
    Web-ICE is an internet application that models acute toxicity of untested aquatic species and terrestrial wildlife using measured data from a surrogate species

Web Applications

  • Adverse Outcome Pathway Wiki
    System to develop and evaluate Adverse Outcome Pathways in a user-friendly format. An Adverse Outcome Pathway (AOP) is an analytical construct that describes a sequential chain of causally linked events at different levels of biological organization that lead to an adverse health or ecotoxicological effect. The AOP Wiki is coordinate by the European Commission Joint Research Center and the United States Environmental Protection Agency for the purpose of the OECD programme on the development of AOPs.
  • Interactive Chemical Safety for Sustainability Dashboard
    Contains chemical data on over 8,000 chemicals screened in more than 700 high-throughput screening assays.
  • Program for Assisting the Replacement of Industrial Solvents (PARIS III)
    PARIS III is a freely available solvent substitution software tool designed to enable the effective replacement of harmful solvents with more benign single solvent or solvent mixtures. The physical and chemical properties of each listed solvent along with  representative data for PARIS’ environmental impact categories are in the library database. This software can generate a list of solvent(s) that may be effective replacements to the harmful solvent(s) under investigation. This tool along with experimental validation provides an effective approach for solvent substitution.
  • Probabilistic Reverse dOsimetry Estimating Exposure Distribution (PROcEED)
    PROcEED estimates unmeasured exposure concentration distributions from a population's measured biomarker concentrations
  • Tool for Reduction and Assessment of Chemicals (TRACI)
    Assist in impact assessment for Sustainability Metrics, Life Cycle Assessment, Industrial Ecology, Process Design, and Pollution Prevention.
  • Toxicity Estimation Software Tool (TEST)
    TEST is a freely available tool that estimates toxicity and physical property values of a chemical using quantitative structure activity relationship (QSAR) models. The models in TEST are built using toxicity/physical property data sets that require a molecular structure and toxicity/property values from other compounds for its library database. TEST estimates values for a variety of toxicity and physical property endpoints and also provides detailed information allowing the user to assess the reliability of predictions.


  • Aggregated Computational Toxicology Resource (ACToR)
    ACToR is an online warehouse of publicly available chemical toxicity data and can be used to find all publicly available data about potential chemical risks to human health and the environment. ACToR aggregates data from over 1000 public sources on over 500,000 environmental chemicals searchable by chemical name, other identifiers and by chemical structure.
  • Chemical and Product Category Database
    Contains information on how chemicals are used in consumer products. It includes information mapping over 43,000 chemicals to a set of terms categorizing their usage in consumer products or function.
  • Distributed Structure Searchable Toxicity Database (DSSTox)
    Publishes downloadable, structure-searchable, standardized chemical structure files associated with chemical inventories or toxicity data sets of environmental relevance.
  • Ecotoxicology Database (EcoTox)
    Source for finding single chemical toxicity data for aquatic life, terrestrial plants and wildlife.
  • Toxicity Reference Database (ToxRefDB)
    ToxRefDB contains thousands of animal toxicity studies on hundreds of chemicals from 30 years worth of animal toxicity studies.
  • Toxicity Forecaster Data (ToxCast)
    ToxCast data includes high-throughput screening data on thousands of chemicals.