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:	215
	Name:	3,5-dibromo-2-(2,4-dibromophenoxy)phenol
	Description:	Names, mol-files and InChI codes were generated with JChem for Excel
	Labels:
	CAS:
	InChi Code:	InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H

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

Value	Source or prediction
-15.08	Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

TM: Melting point [°C]

Value	Source or prediction
106.16	Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

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

Value	Source or prediction
-8.21	Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

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

Value	Source or prediction
-7.52	Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

LogKoa: Octanol-air partition coefficient as logKoa

Value	Source or prediction
15.09	Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

LogKow: Octanol-water partition coefficient as logKow

Value	Source or prediction
9.83	Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

Link	Resource description
DTXSID60229856	US EPA CompTox Dashboard