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: | 28 | |
|---|---|---|
| Name: | 2,4-dibromo-1-(4-bromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| 0.68 |
experimental value |
| 0.64 |
Tab2.M1: Model for polybrominated diphenyl ethers (Training set) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 64.25 |
experimental value |
| 68.8 |
Tab2.M2: Model for polybrominated diphenyl ethers (Training set) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -2.8 |
experimental value |
| -2.88 |
Tab2.M3: Model for polybrominated diphenyl ethers (Training set) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -6.76 |
experimental value |
| -6.97 |
Tab2.M4: Model for polybrominated diphenyl ethers (Training set) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 9.54 |
experimental value |
| 9.54 |
Tab2.M5: Model for polybrominated diphenyl ethers (Training set) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 5.75 |
experimental value |
| 5.78 |
Tab2.M6: Model for polybrominated diphenyl ethers (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4052710 | US EPA CompTox Dashboard |