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: | 85 | |
|---|---|---|
| Name: | 1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H |
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 |
|---|---|
| 121.65 |
experimental value |
| 143.52 |
Tab2.M2: Model for polybrominated diphenyl ethers (Training set) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -4.29 |
experimental value |
| -4.38 |
Tab2.M3: Model for polybrominated diphenyl ethers (Training set) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -7.97 |
experimental value |
| -7.43 |
Tab2.M4: Model for polybrominated diphenyl ethers (Training set) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 11.66 |
experimental value |
| 11.09 |
Tab2.M5: Model for polybrominated diphenyl ethers (Training set) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 6.84 |
experimental value |
| 6.92 |
Tab2.M6: Model for polybrominated diphenyl ethers (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4052685 | US EPA CompTox Dashboard |