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:205
Name:1,2,3,4,5-pentabromo-6-(3,4,5-tribromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

Properties

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

ValueSource or prediction
-0.29

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

TM: Melting point [°C]

ValueSource or prediction
205.79

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
-6.93

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

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

ValueSource or prediction
-7.48

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
13.76

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
8.86

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

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