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:428
Name:(2S)-1,2-dichloropropane
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,2-Dichloropropane
Labels:
CAS:78-87-5
InChi Code:InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1

Properties

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

ValueSource or prediction
2.95

experimental value

3.0698

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

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

ValueSource or prediction
1.69

experimental value

1.9925

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
1.9693

experimental value

1.0238

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

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-1.064174539

experimental value

-0.5419

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