Simplified fate modelling in respect to ecotoxicological and human toxicological characterisation of emissions of chemical compounds

Morten Birkved, Reinout Heijungs

    Research output: Contribution to journalJournal articleResearchpeer-review


    The impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. The purpose of the present study is to explore statistical options for reduction of the data demand associated with characterisation of chemical emissions in LCIA and ERA.Based on a USEtox™ characterisation factor set consisting of 3,073 data records, multi-dimensional bilinear models for emission compartment specific fate characterisation of chemical emissions were derived by application of Partial Least Squares Regression. Two sets of meta-models were derived having 63% and 75% of the minimum data demand of the full USEtox™ characterisation model. The meta-models were derived by grouping the dependent variables, the fate factors obtained from the USEtox™ data set and then selecting the independent chemical input parameters from the minimum data set, needed for characterisation in USEtox™, according to general availability, importance and relevance for fate factor prediction.Each approach (63% and 75% of the minimum data set needed for characterisation in USEtox™) yielded 66 meta-models. In general, good correlation was obtained between the observed fate factors (those fate factors included in the USEtox™ data set) and the predicted fate factors (those fate factors obtained by the meta-models), and the validation regression coefficients were all in the range (R 2 = 0.41–0.96). The lower end of the regression coefficient range represents those few emission scenarios were the selected independent variables did not contain appropriate information. Hence, most meta-models yielded fate factors in good correlation with the observed fate factors and yielded correlation coefficients in the higher end of the range during validation. In general, the more data-demanding approach yielded the largest regression coefficients.The applied statistical approach illustrates that it is possible to derive meta-models from full fate and exposure models and that it is also possible to tailor the data demand of these meta-models according to various data and emission preferences. The results obtained in the study reveal that not all emission scenarios included in USEtox™ are exploiting the minimum data set equally and the minimum data set may thus in many cases contain underused data.
    Original languageEnglish
    JournalInternational Journal of Life Cycle Assessment
    Issue number8
    Pages (from-to)739-747
    Publication statusPublished - 2011


    • Simplified characterisation
    • USEtox
    • Fate modelling
    • Model approximation
    • Simplified fate modelling
    • Underused fate parameters
    • Approximated fate modelling
    • Simplified impact assessment

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