Ecological State of the Science Report on Decabromodiphenyl Ether (decaBDE): appendix D


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
Hydroxymethoxy-octaBDEs 6.5Footnote a 0.02Footnote d
Hydroxymethoxy-hexaBDEs 4.7Footnote a 0.02Footnote d
Hydroxymethoxy-pentaBDEs 3.9Footnote a 0.02Footnote d
Hydroxymethoxy-heptaBDEs 5.6Footnote a 0.02Footnote d
Hydroxy-hexaBDEs 4.7Footnote a 0.02Footnote d
Hydroxy octaBDEs 6.4Footnote a 0.02Footnote d
Hydroxy-nonaBDEs 7.3Footnote a 0.02Footnote d
nonaBDEs 7.8Footnote b 0.02Footnote e
octaBDEs 6.9Footnote c 0.03Footnote f
heptaBDEs 6.0Footnote b 0.01Footnote g
hexaBDEs 5.1Footnote b 0.001Footnote h
pentaBDEs 4.3Footnote a 0.001Footnote i

 

(b) Terrestrial Biomagnification Model Input Parameters for Lower Brominated PBDEs, Hydroxylated BDEs and Hydroxymethoxylated BDEs

Name and Structure Log Kow Log Koa EDFootnote i.1 kM (1/d) (wolf BW
normalized 80 kg
Hydroxymethoxy octaBDE 6.5Footnote a.1 17.2Footnote b.1 99% 0.004Footnote e.1
Hydroxymethoxy pentaBDE 3.9Footnote a.1 13.4Footnote b.1 99% 0.004Footnote e.1
Hydroxymethoxy hexaBDE 4.7Footnote c 14.6Footnote b.1 99% 0.004Footnote e.1
Hydroxymethoxy heptaBDE 5.6Footnote a.1 15.9Footnote b.1 99% 0.004Footnote e.1
Hydroxy-hexaBDE 4.7Footnote a.1 13.4Footnote b.1 99% 0.004Footnote e.1
hydroxy-octaBDE, 6.4Footnote a.1 15.9Footnote b.1 98% 0.004Footnote e.1
hydroxy-nonaBDE 7.3Footnote a.1 17.2Footnote b.1 96% 0.004Footnote e.1
NonaBDEs 7.8Footnote c.1 13.7Footnote b.1 90% 0.007Footnote f.1
OctaBDEs 6.9Footnote d.1 12.4Footnote b.1 98% 0.003Footnote g.1
HeptaBDEs 6.0Footnote c.1 11.1Footnote b.1 99% 0.004Footnote h.1
HexaBDEs 5.1Footnote c.1 9.8Footnote b.1 99% 0.004Footnote h.1
PentaBDEs 4.3Footnote c.1 8.6Footnote b.1 99% 0.004Footnote h.1

 

(c) BAF-QSAR and Terrestrial Biomagnification Model Input Parameters for Brominated Dibenzofurans

Product Smiles Log
KowFootnote a.2
Log
KoaFootnote b.2
Aquatic
kMFootnote c.2
(1/d)
Mammal
kMFootnote d.2
(1/d)
ED
triBDBFs C12=CC(Br)=C(Br)C=C1OC3=C2C=C(Br)C=C3 3.0 7.1 0.02 0.004 99%
tetraBDBFs C12=CC(Br)=C(Br)C=C1OC3=C2C=C(Br)C(Br)=C3 3.9 8.2 0.02 0.004 99%
pentaBDBFs C12=CC(Br)=C(Br)C=C1OC3=C2C=C(Br)C(Br)=C3Br 4.8 9.5 0.02 0.004 99%
hexaBDBFs C12=C(Br)C(Br)=C(Br)C=C1OC3=C2C=C(Br)C(Br)=C3Br 5.6 10.7 0.02 0.004 99%

 

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