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: | 201 | |
|---|---|---|
| Name: | 1,2,3,5-tetrabromo-4-(2,3,5,6-tetrabromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -0.71 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 199.57 |
Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -6.29 |
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 |
|---|---|
| -9.58 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 13.09 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 8.37 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |