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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