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: | 166 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentabromo-6-(4-bromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H4Br6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -0.14 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 184 |
experimental value |
| 180.89 |
Tab2.M2: Model for polybrominated diphenyl ethers (Training set) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -5.23 |
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 |
|---|---|
| -6.74 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 11.98 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 7.56 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |