Papa, E.; Kovarich, S.; Gramatica, P. Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers. QSAR Comb. Sci. 2009, 28, 790–796.
Compound
| ID: | 219 | |
|---|---|---|
| Name: | (1R,2R,5R,6S,9S,10R)-1,2,5,6,9,10-hexabromocyclododecane | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12+/m1/s1 |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -30.96 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 0.3 |
Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -0.12 |
Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -8.47 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 6.65 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 3.68 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |