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: | 209 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentabromo-6-pentabromophenoxybenzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22 |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -1.4 |
experimental value |
| -1.53 |
Tab2.M1: Model for polybrominated diphenyl ethers (Training set) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 261.84 |
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 |
|---|---|
| -8.21 |
Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -6.49 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 15.09 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 9.83 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |