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: | 197 | |
|---|---|---|
| Name: | 1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -1.43 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 206 |
experimental value |
| 199.57 |
Tab2.M2: Model for polybrominated diphenyl ethers (Training set) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -6.51 |
Tab2.M3: Model for polybrominated diphenyl ethers (Training set) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -9.51 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 13.31 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 8.62 |
experimental value |
| 8.54 |
Tab2.M6: Model for polybrominated diphenyl ethers (Training set) |