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:183
Name:1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

Properties

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

ValueSource or prediction
-0.96

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

TM: Melting point [°C]

ValueSource or prediction
172

experimental value
168.43

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

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

ValueSource or prediction
-5.87

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

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

ValueSource or prediction
-8.68

experimental value
-8.89

Tab2.M4: Model for polybrominated diphenyl ethers (Training set)

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
11.96

experimental value
12.65

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
8.27

experimental value
8.05

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

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