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:409
Name:trichloromethane
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Chloroform
Labels:
CAS:67-66-3
InChi Code:InChI=1S/CHCl3/c2-1(3)4/h1H

Properties

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

ValueSource or prediction
3.23

experimental value

2.5041

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

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

ValueSource or prediction
1.65

experimental value

1.9053

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
2.20366

experimental value

1.4336

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

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-0.759174539

experimental value

-0.6564

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

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