Quantitative Structural Activity Relationship (QSAR) Project

Summary: Design effective logic to compare the toxicology and environmental properties of like chemistries as the basis for test waving arguments or to develop testing plans.

Dr. William Stott has extensive experience with a variety of Quantitative Structural Relationship Activity (QSAR) predictive toxicology models such as TOPKAT® and Accelrys Inc., and the SAR-based DEREK©. He has worked with numerous groups that included government and academic scientists on the application of effective QSAR tools. Dr. Stott can bring this technology to clients in the strategic design, refinement and evaluation of QSAR databases and modeling tools. This tool can be used retrospectively for the development of testing plans and waving arguments under REACh and prospectively for the development of new, more sustainable (green) chemistries.

Dr. John Newsted has been involved in the development and use of Quantitative Structural Relationships (QSAR) for approximately 20 years. He was part of a team that developed of one of the first models to predict the photo-toxicity of polycyclic aromatic hydrocarbons to aquatic organisms. He has developed other chemical class-specific models and has used a variety models to predict environmental fate properties and toxicological potencies of chemicals. Toxicological QSAR models that he has used include Ecosar, ACE (Acute to Chronic Extrapolation) and ICE (Interspecies Correlation Estimation) from USEPA. Chemical property estimation models include EPIWIN (all modules) and SPARC, both from USEPA.