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:39
Name:1,3-dibromo-5-(4-bromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H7Br3O/c13-8-1-3-11(4-2-8)16-12-6-9(14)5-10(15)7-12/h1-7H

Properties

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

ValueSource or prediction
2.29

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

TM: Melting point [°C]

ValueSource or prediction
31.44

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
-2.68

experimental value
-2.88

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

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

ValueSource or prediction
-7.37

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
9.54

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
5.52

experimental value
5.78

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

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