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:33
Name:1,2-dibromo-4-(2-bromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H7Br3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H

Properties

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

ValueSource or prediction
1.36

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

TM: Melting point [°C]

ValueSource or prediction
99.93

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
-2.75

experimental value
-2.67

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

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

ValueSource or prediction
-7.15

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
9.32

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
5.62

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

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