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:30
Name:1,3,5-tribromo-2-phenoxybenzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H7Br3O/c13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9/h1-7H

Properties

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

ValueSource or prediction
0.95

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

TM: Melting point [°C]

ValueSource or prediction
85.5

experimental value
87.48

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

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

ValueSource or prediction
-2.34

experimental value
-2.46

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

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

ValueSource or prediction
-6.77

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
8.94

experimental value
9.1

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
5.46

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

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