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: | 100 | |
|---|---|---|
| Name: | 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -0.62 |
experimental value |
| -0.71 |
Tab2.M1: Model for polybrominated diphenyl ethers (Training set) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 99 |
experimental value |
| 106.16 |
Tab2.M2: Model for polybrominated diphenyl ethers (Training set) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -4.43 |
experimental value |
| -4.16 |
Tab2.M3: Model for polybrominated diphenyl ethers (Training set) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -7.15 |
experimental value |
| -7.26 |
Tab2.M4: Model for polybrominated diphenyl ethers (Training set) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 11.13 |
experimental value |
| 10.87 |
Tab2.M5: Model for polybrominated diphenyl ethers (Training set) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 6.83 |
experimental value |
| 6.75 |
Tab2.M6: Model for polybrominated diphenyl ethers (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4052689 | US EPA CompTox Dashboard |