10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:498
Name:bromobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. bromo-
Labels:
CAS:108-86-1
InChi Code:InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
2.34

experimental value

2.6803

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
1.72538

experimental value

0.9808

Tab2.Model_3: Global half-life index (Training set)

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-1.189174539

experimental value

-0.1024

Tab2.Model_5: Metab. biotransf. fish (Training set)

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