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:366
Name:propyl acetate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Propyl acetate
Labels:
CAS:109-60-4
InChi Code:InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

Properties

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

ValueSource or prediction
3.23

experimental value

2.8675

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

M3.GHLI: Global half-life index i

ValueSource or prediction
-1.59781

experimental value

-1.5833

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

M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]

ValueSource or prediction
0.23

experimental value

0.2834

Tab2.Model_6: Esters P. promelas LC50 (Training set)

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