Virtual screening to estimate the environmental impact of organic
pollutants
Öberg, T.
Presentation at Regulating Chemical Risk: Science, Politics and the Media - A
Multidisciplinary Research Conference, Stockholm, August 15-17, 2007
Abstract
The current risk paradigm calls for individual consideration and evaluation of
hazards for each separate environmental pollutant. However, mixture exposure and
additive effects are of major importance in assessing the environmental risks.
Furthermore, there is no distinct demarcation between a persistent organic
pollutant (POP) and a non-persistent one. Both these observations put the
sequential, one-compound-at-a-time, risk assessment approach in question. Here
we have instead used an alternative strategy and applied validated
structure-activity relationships (SARs) to estimate baseline toxicity,
atmospheric persistence, and vapor pressure properties for a library of 100,000+
compounds. Subsequently, a continuous scale for joint toxic persistence rating
(TPR) was constructed and used to estimate the relative POP's characteristics
for the approximately 50,000 compounds that fall within the model domains. This
opens new opportunities for hazard identification; and to evaluate trends and
the overall impact of production and use of chemicals in society.
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