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:220
Name:hexabromobenzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9

Properties

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

ValueSource or prediction
52.72

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

TM: Melting point [°C]

ValueSource or prediction
187.11

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
-0.12

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

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

ValueSource or prediction
-8.26

experimental value
-8.34

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
6.65

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
3.68

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

Links to External Resources