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: | 8 | |
|---|---|---|
| Name: | 1-bromo-4-(2-bromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H8Br2O/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| 1.47 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 75.02 |
Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -1.86 |
experimental value |
| -1.82 |
Tab2.M3: Model for polybrominated diphenyl ethers (Training set) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -6.76 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 8.45 |
experimental value |
| 8.43 |
Tab2.M5: Model for polybrominated diphenyl ethers (Training set) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 4.97 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |