POPs: A QSAR System for Developing Categories for Persistent, Bioacculative and Toxic Chemicals and their Metabolites

Abstract

This paper presents the framework of a QSAR-based decision support system which provides a rapid screening of potential hazards, classification of chemicals with respect to risk management thresholds, and estimation of missing data for the early stages of risk assessment. At the simplest level, the framework is designed to rank hundreds of chemicals according to their profile of persistence, bioaccumulation potential and toxicity often called the persistent organic pollutant (POP) profile or the PBT (persistent bioaccumulative toxicant) profile. The only input data are the chemical structure. The POPs framework enables decision makers to introduce the risk management thresholds used in the classification of chemicals under various authorities. Finally, the POPs framework advances hazard identification by integrating a metabolic simulator that generates metabolic map for each parent chemical. Both the parent chemicals and plausible metabolites are systematically evaluated for metabolic activation and POPs profile.

Keywords:

• PBT profile
• Metabolism
• Persistence
• Bioaccumulation
• Toxicity

Acknowledgements

The authors acknowledge the fruitful discussions on the basic principles of this work with Mike Comber (ExxonMobil), John Gannon (DuPont), John Walker (US EPA, ITC), Jay Niemela (Danish EPA) and Andrew Atkinson (Environment Canada, NSB).

Notes

Presented at the 11th International Workshop on Quantitative Structure–Activity Relationships in the Human Health and Environmental Sciences (QSAR2004), 9–13 May 2004, Liverpool, England.

Additional information

Notes on contributors

G.D. Veith

Presented at the 11th International Workshop on Quantitative Structure–Activity Relationships in the Human Health and Environmental Sciences (QSAR2004), 9–13 May 2004, Liverpool, England.