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: | 154 | |
|---|---|---|
| Name: | 1,2,4-tribromo-5-(2,4,6-tribromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -1.1 |
experimental value |
| -0.91 |
Tab2.M1: Model for polybrominated diphenyl ethers (Training set) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 137.13 |
experimental value |
| 124.84 |
Tab2.M2: Model for polybrominated diphenyl ethers (Training set) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -5.01 |
Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -8.87 |
experimental value |
| -8.92 |
Tab2.M4: Model for polybrominated diphenyl ethers (Training set) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 11.92 |
experimental value |
| 11.76 |
Tab2.M5: Model for polybrominated diphenyl ethers (Training set) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 7.6 |
experimental value |
| 7.4 |
Tab2.M6: Model for polybrominated diphenyl ethers (Training set) |