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This historical page is being kept for research or reference
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Appendix D - Model Input Parameters for BAF-QSAR and Terrestrial Biomagnification Model Predictions for decaBDE Transformation Products

(a) BAF-QSAR input parameters for lower brominated PBDEs, hydroxylated BDEs and hydroxymethoxy-BDEs
Metabolite Log Kow Median kM (1/d) (184 g fish at 15°C
[1] Estimated using KOWWIN.
[2] Lowest QSAR estimates from the supporting working document (Environment Canada 2006b).
[3] Maximum measured value (Watanabe and Tatsukawa 1990).
[4] kM based on Tomy et al. (2004) and normalized to weight of middle trophic level fish in Arnot and Gobas (2004) model and 15°C. These metabolites are expected to undergo further metabolism; however, the actual rates of metabolism are unknown.
[5] Information regarding the half-life and kM of nonaBDEs is lacking in the literature and a half-life of 26 d (equal to that of decaBDE) was therefore assumed. Normalized to weight of middle trophic level fish in Arnot and Gobas (2004) model and 15°C.
[6] Based on a half-life of 19 d (Tomy et al. 2004) and normalized to weight of middle trophic level fish in Arnot and Gobas model and 15°C.
[7] Based on a half-life of 38 d (Stapleton et al. 2004, Tomy et al. 2004 -- estimates ranged from 19 to 346 d) and normalized to weight of middle trophic level fish in Arnot and Gobas (2004) model and 15°C.
[8] Based on a half-life of 58 d (Stapleton et al. 2004, Tomy et al. 2004 -- estimates ranged from 23 to 231 d) and normalized to weight of middle trophic level fish in Arnot and Gobas (2004) model and 15°C.
[9] Based on half-life of 50.7 d (Stapleton et al. 2004, Tomy et al. 2004 -- estimates ranged from 43 to 173 d) and normalized to weight of middle trophic level fish in Arnot and Gobas (2004) model and 15°C.
Hydroxymethoxy-octaBDEs 8.78 [1] 0.02 [4]
Hydroxymethoxy-hexaBDEs 7.89 [1] 0.02 [4]
Hydroxymethoxy-pentaBDEs 7 [1] 0.02 [4]
Hydroxymethoxy-heptaBDEs 8.78 [1] 0.02 [4]
Hydroxy-hexaBDEs 8.07 [1] 0.02 [4]
Hydroxy octaBDEs 10.4 [1] 0.02 [4]
Hydroxy-nonaBDEs 10.74 [1] 0.02 [4]
nonaBDEs 10.1 [2] 0.02 [5]
octaBDEs 8.9 [3] 0.03 [6]
heptaBDEs 8.79 [2] 0.01 [7]
hexaBDEs 7.9 [3] 0.001 [8]
pentaBDEs 7 [3] 0.001 [9]
(b) Terrestrial biomagnification model input parameters for lower brominated PBDEs, hydroxylated BDEs and hydroxymethoxyBDEs
Name and Structure Log Kow Log Koa ED [9] kM (1/d) (wolf body weight normalized 80 kg
[1] Estimated using KOWWIN.
[2] Estimated using KOWWIN.
[3] Lowest QSAR estimates from the supporting working document.
[4] Maximum measured value (Watanabe and Tatsukawa 1990).
[5] Average based on longest observed half-lives for decaBDE, nonaBDEs and octaBDEs by Huwe and Smith (2007a, b) and normalized to body weight of wolf in Gobas model (80 kg).
[6] Based on longest half-life of 22.6 d for nonaBDEs observed by Huwe and Smith (2007a, b) and normalized to body weight of wolf in Gobas model (80 kg).
[7] Based on longest half-life of 64.8 d for octaBDEs observed by Huwe and Smith (2007a, b) and normalized to body weight of wolf in Gobas model (80 kg).
[8] Based on half-life of 43.7 d (average of half-lives for nona- and octaBDEs) and normalized to body weight of wolf in Gobas model (80 kg).
[9] Estimated according to Kelly et al. (2004; and personal communication from BC Kelly to Mark Bonnell, Environment Canada, January 2008; unreferenced) based on ED for dairy cows.
Hydroxymethoxy octaBDE 8.78 [1] 19.1 [2] 5% 0.004 [5]
Hydroxymethoxy pentaBDE 7 [1] 16.53 [2] 67% 0.004 [5]
Hydroxymethoxy hexaBDE 7.9 [1] 17.8 [2] 29% 0.004 [5]
Hydroxymethoxy heptaBDE 8.8 [1] 19.1 [2] 5% 0.004 [5]
Hydroxy-hexaBDE 8.1 [1] 16.8 [2] 20% 0.004 [5]
hydroxy-octaBDE, 10.4 [1] 19.4 [2] 1% 0.004 [5]
hydroxy-nonaBDE 10.7 [1] 20.6 [2] 1% 0.004 [5]
nonaBDEs 10.1 [3] 17.13 [2] 1% 0.007 [6]
octaBDEs 8.9 [4] 15.85 [2] 4% 0.003 [7]
heptaBDEs 8.8 [3] 14.55 [2] 5% 0.004 [8]
hexaBDEs 8.23 [3] 13.265 17% 0.004 [8]
(c) BAF-QSAR and terrestrial biomagnification model input parameters for brominated dibenzofurans
Product Smiles Log Kow [1] Log Koa [2] Aquatic kM [3] (1/d) Mammal kM [4] (1/d) ED
[1] Estimated using KOWWIN.
[2] Estimated using KOWWIN.
[3] kM for these metabolites is illustrative only and is consistent with a half-life of 26 d and normalized to weight of middle trophic level fish in Arnot and Gobas (2004) model and15°C. These metabolites are expected to undergo further metabolism; however, the actual rates of metabolism are unknown.
[4] Average based on longest observed half-lives for decaBDE, nonaBDEs and octaBDEs by Huwe and Smith (2007a, b) and normalized to body weight of wolf in Gobas model (80 kg); kM for these metabolites is illustrative only and is consistent with a half-life of 26 d. These metabolites are expected to undergo further metabolism; however, the actual rates of metabolism are unknown.
triBDFs C12=CC(Br)=C(Br)C=C1OC3=C2C=C(Br)C=C3 6.72 10.639 0.02 0.004 74%
tetraBDFs C12=CC(Br)=C(Br)C=C1OC3=C2C=C(Br)C(Br)=C3 7.61 11.99 0.02 0.004 42%
pentaBDFs C12=CC(Br)=C(Br)C=C1OC3=C2C=C(Br)C(Br)=C3Br 8.5 13.27 0.02 0.004 10%
hexaBDFs C12=C(Br)C(Br)=C(Br)C=C1OC3=C2C=C(Br)C(Br)=C3Br 9.39 14.56 0.02 0.004 1%

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