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: | 2 | |
|---|---|---|
| Name: | 1-bromo-3-phenoxybenzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H9BrO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| 3.43 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 43.89 |
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 |
|---|---|
| -0.89 |
experimental value |
| -0.97 |
Tab2.M3: Model for polybrominated diphenyl ethers (Training set) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -6.83 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 7.44 |
experimental value |
| 7.54 |
Tab2.M5: Model for polybrominated diphenyl ethers (Training set) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 4.32 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9074773 | US EPA CompTox Dashboard |