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:51
Name:1,3-dibromo-2-(2,4-dibromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H6Br4O/c13-7-4-5-11(10(16)6-7)17-12-8(14)2-1-3-9(12)15/h1-6H

Properties

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

ValueSource or prediction
0.02

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

TM: Melting point [°C]

ValueSource or prediction
96.5

experimental value
112.39

Tab2.M2: Model for polybrominated diphenyl ethers (Training set)

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

ValueSource or prediction
-3.1

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

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

ValueSource or prediction
-7.5

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
9.76

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
5.94

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

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