Scientific Tools & Models

SRC has been developing automated tools to enhance environmental fate and hazard assessments for more than 30 years. We have developed a wide range of chemical assessment models and tools in collaboration with the EPA and other government customers, all of which are used daily by our scientists in their evaluations. Our methods for estimating physical and chemical properties and determining chemical structural analogues has significantly reduced contamination of our nation’s air, soil and water, thereby improving both the health of our citizens and the environment.

• EPI Suite™
  In collaboration with EPA, we developed the EPI Suite software to estimate physical/chemical property, environmental fate and transport information for chemicals. Models in the EPI Suite estimate log octanol-water partition coefficient (K_ow), atmospheric oxidation rate, Henry’s Law constant, melting point, boiling point, vapor pressure, water solubility, aerobic and anaerobic biodegradation, soil/sediment sorption coefficient (K_oc), bioconcentration/bioaccumulation factor, hydrolysis rate, octanol/air partition coefficient (K_oa), volatilization rate from water, fugacity and aquatic toxicity.
  
  EPI Suite can be downloaded for free at: https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface
  
  
• ECOSAR
  SRC has provided technical support and developed new alogrithms for EPA’s ECOSAR estimation tool. This tool provides relevant acute and chronic endpoints for three surrogate species typically evaluated in an ecological hazard assessment: fish, daphnids, and algae. ECOSAR estimates are derived using K_ow values estimated from the EPI Suite software.
  
  ECOSAR can be downloaded for free at: https://www.epa.gov/tsca-screening-tools/ecological-structure-activity-relationships-ecosar-predictive-model
  
  
• AIM
  AIM was developed to aid stakeholders in screening chemicals for pollution prevention opportunities. Noncancer health endpoints are assessed using hazard data on closely related structural analogues when experimental data on the compound of interest are not available. AIM uses a chemical structure fragment comparison method to identify structural analogues that have toxicity data available in the public domain.
  
  AIM can be downloaded for free at:
  https://www.epa.gov/tsca-screening-tools/analog-identification-methodology-aim-tool
  
  
• ChemACE
  ChemACE creates clusters from a user-created list of chemicals. Users can customize restrictive clustering within the tool, which uses state-of-the-art techniques, developed by SRC's radar engineers, for performing queries in multi-dimensional space.
  
  ChemACE can be downloaded for free at:
  https://www.epa.gov/tsca-screening-tools/chemical-assessment-clustering-engine-chemace
  
  
• IEUBK Model for Lead in Children
  The IEUBK model was developed for the EPA Superfund program to predict the risk and derive cleanup goals for hazardous waste sites where lead is a contaminant of concern. The IEUBK model is a predictive tool that incorporates multimedia exposure to lead to derive a distribution of probable blood lead concentrations in children.
  
  The IEUBK model can be downloaded for free at: https://www.epa.gov/superfund/lead-superfund-sites-software-and-users-manuals