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:212
Name:2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

Properties

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

ValueSource or prediction
-48.6

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

TM: Melting point [°C]

ValueSource or prediction
162.2

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
-7.78

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

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

ValueSource or prediction
-6.58

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
14.65

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
9.51

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

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