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

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...

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Bibliographic Details
Published inSAR and QSAR in environmental research Vol. 16; no. 1-2; pp. 103 - 133
Main Authors Mekenyan, O.G., Dimitrov, S.D., Pavlov, T.S., Veith, G.D.
Format Journal Article
LanguageEnglish
Published Taylor & Francis GroupAbingdon, UK 01.02.2005
Subjects
Bioaccumulation
Metabolism
PBT profile
Persistence
Toxicity
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Summary: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.
ISSN:1062-936X
1029-046X
DOI:10.1080/10629360412331319907