USETOX / USETOX tool. Enhanced toxicity assessment. Based on Payet et al. 2014, Rosenbaum 2011, Fantke 2014

Transcription

1 USETOX / USETOX tool Enhanced toxicity assessment Based on Payet et al. 2014, Rosenbaum 2011, Fantke 2014

2 USETOX The UNEP-SETAC toxicity model : Development of the model Participation of about 60 researchers Under the auspice of the UNEP-SETAC LCInitiative Based on other models used in CML, eco indicator 99 etc.

3 Structure of the USEtox model Effect Emission Fate Emission Exposure Fate Effect Exposure

4 Toxicity: USEtox Emissions Fate factor Chemical fate Air Water Soil Time-integrated concentration Human exposure Concentration -response Intake fraction if Ecotox Effect factor Species exposure intake Potentially affected fraction of species Dose taken in Dose-response Disease incidences Human Effect factor Damage to aquatic ecosystems Severity Damage to human health Source: Ralph Rosenbaum

5 USEtox Ecotoxicity CF FF EF FF: fate factor EF: Effect factor CF: Characterisation factor

6 Fate model: 3 phases Air (Air-Water partitioning) K aw K oa (Octanol-air paritioning) Water K ow (Octanol-water paritioning) Lipid Source: Ralph Rosenbaum

7 Chemical fate modelling: Removal rate coefficients k Single compartment Multimedia k out Air k a,deg k a,i k a, tot ka,out ka,i ka,deg i Units = 1/time Rosenbaum et al. 2008, IJLCA Source: Ralph Rosenbaum

8 Hexachlorobenzene example Source: Ralph Rosenbaum

9 Fate modeling: Matrix Algebra Solution Fate matrix Steady State: dm a dt 0 M k -1 S Mass vector (kg) Rate coefficient matrix (1/h) Air Water Source vector (kg/h) Air Water 1 Ma ka, tot kwa Sa 1 M k w aw k w, tot S w Source: Ralph Rosenbaum

10 Trichloroethylene; solvent

11

12 USEtox Ecotoxicity CF FF EF FF: fate factor EF: Effect factor CF: Characterisation factor

13 USEtox Effect factor aquatic ecotoxicity EF 0.5PAF HC50 EC50 (PAF*m 3 /kg = CTU/kg) HC50 is the hazardous concentration (kg/m 3 ) of a chemical at which 50% of the species (in an aquatic ecosystem) are exposed to a concentration above their EC50 (e.g. the concentration at which 50% of a population dies in a laboratory test). -> EF is linearly related to concentration, while EC50 and HC50 are not!

14 PAF Species Sensitivity Distribution Potentially Affected Fraction of species (PAF) Impact PAF SSD or PAF curve PAF curve HC5 HC Log(concentration) Concentration

15 USEtox Human Toxicity CF FF XF EF Intake fraction (if) FF: fate factor XF: exposure fraction EF: Effect factor CF: Characterisation factor

16 USEtox framework: human toxicity from emission to impact Emissions Fate factor Chemical fate Air Water Soil Time-integrated concentration Human exposure Concentration -response Intake fraction if Ecotox Effect factor Species exposure intake Potentially affected fraction of species Dose taken in Dose-response Disease incidences Human Effect factor Damage to aquatic ecosystems Severity Damage to human health Quelle Folie: Ralph Rosenbaum, DTU

17 Quantifying direct and indirect exposure to contaminants Air ind.ing. Soil Water total chemical mass taken in by the human population via all these exposure pathways

18 Direct exposure: Exposure factor XP k,direct The exposure factor XP k,direct [1/day] is the rate coefficient for direct exposure to contaminants in compartment k, through consumption of drinking water or inhalation of air. Air XP air,direct 3 IRair [ m /day] population [ 1/ day] 3 V [ m ] air XP water,direct IR [ l / day] population m [1/ day] drinking water 3 Vwater [ m ] l Rosenbaum, R.K., Margni, M., Jolliet, O., (2007). Environment International 33, Quelle Folie: Ralph Rosenbaum, DTU

19 The Intake Fraction (if) Fate Exposure Intake Fraction Air Human Population Soil Quelle Folie: Ralph Rosenbaum, DTU Water

20 Emissions Fate factor Chemical fate Air Water Soil Time-integrated concentration Human exposure Concentration -response Intake fraction if Ecotox Effect factor Species exposure intake Potentially affected fraction of species Dose taken in Dose-response Disease incidences Human Effect factor Damage to aquatic ecosystems Severity Damage to human health Quelle Folie: Ralph Rosenbaum, DTU

21 Effect factor is a dose-response function DEFINTION: Dose-response Assessment is the process that defines the quantitative relationship between the dose of a chemical received and the incidence of adverse health effects in the exposed population. Quelle Folie: Ralph Rosenbaum, DTU

22 Effect or toxic doses: example of Dose vs. Disease probability D in mg/kg-d Background NOAEL ED10 ED50 Adjusted from: Ralph Rosenbaum, DTU

23 How to assess toxicity in practice? USETOX factors implemented in LCA software Limited coverage no chance to update based on more recent data Original Usetox material and XLS Available at Quite complicated For advanced users USETOX tool 4 environment: usetox.tools4env.com

24 Advantages USETOX tool New data from different sources Main improvement: update with REACH data Easy calculation (software) Updated factors for bioavailability of metals Ecotoxicity improved with XF Next official USETOX version should have this data included too

25 usetox.tools4env.com -> create free account

26 Access to the database

27 Access to the database

28 Search data

29 Search data (database)

30 Search data (molecule type)

31 Search data (QSAR class)

32 Search data (name) Normal procedure

33 Search data (CAS)

34 Substance description

35 Input parameters

36 Input parameters (Kow)

37 Input parameters (Kow)

38 Input parameters (Kow)

39 Input parameters (Sol25)

40 Input parameters (avlogec50)

41 Characterization Factors

42 CF

43 Open in Usetox model

44 Open in Usetox model

45 Landscape data Check assumptions (no change possible)

46 Exercise