10967/146 - QDB Compounds

QsarDB Repository

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:11
Name:1-bromo-3-(3-bromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H8Br2O/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1-8H

Properties

LogH: Henry's law constant as logH [Pa.m3/mol] i

ValueSource or prediction
3.38

Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

TM: Melting point [°C]

ValueSource or prediction
37.66

Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

LogPL: Subcooled liquid vapour pressure as logPL [Pa] i

ValueSource or prediction
-1.8

experimental value

-1.82

Tab2.M3: Model for polybrominated diphenyl ethers (Training set)

LogSw: Water solubility as logSw [mol/L] i

ValueSource or prediction
-7.05

Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
8.43

Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
5.03

experimental value

4.97

Tab2.M6: Model for polybrominated diphenyl ethers (Training set)