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:126
Name:1,2,3-tribromo-5-(3,4-dibromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H5Br5O/c13-8-2-1-6(3-9(8)14)18-7-4-10(15)12(17)11(16)5-7/h1-5H

Properties

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

ValueSource or prediction
1.05

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

TM: Melting point [°C]

ValueSource or prediction
118.61

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
-4.8

Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

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

ValueSource or prediction
-8.42

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
11.97

experimental value
11.54

Tab2.M5: Model for polybrominated diphenyl ethers (Training set)

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
7.24

Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

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