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:588
Name:1,2,3,4-tetrachlorobenzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,2,3,4-Tetrachlorobenzene
Labels:
CAS:634-66-2
InChi Code:InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
5.29

experimental value

5.1245

Tab2.Model_1: P. promelas LC50 (Training set)

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

ValueSource or prediction
3.76

experimental value

3.2559

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
2.54378

experimental value

2.304

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

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.690825461

experimental value

1.1681

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

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