The potential to use QSAR to populate ecotoxicity characterisation factors for simplified LCIA and chemical prioritisation

摘要: Purpose: Today’s chemical society use and emit an enormous number of different, potentially ecotoxic, chemicals to the environment. The vast majority substances do not have characterisation factors describing their ecotoxicity potential. A first stage, high throughput, screening tool is needed for prioritisation which need further measures. Methods: USEtox were calculated in this work based on data generated by quantitative structure-activity relationship (QSAR) models expand substance coverage where missing. Existing QSAR physico-chemical used, fill gaps, algae model was developed. existing used as reference evaluate impact from QSARs generate input USEtox, with focus data. An inventory that make up Swedish societal stock plastic additives, associated predicted emissions, a case study rank according Results discussion: For 210 inventory, only 41 had database. With data, additional 89 could be calculated, substantially improving ranking. choice shown important reliability results, but also best correlated discrepancies between estimated experimental very large. Conclusions: basis calculation factors, those ranking potential, assessed feasible way gather large datasets. However, research development guidance how achieve improvement accuracy results.