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:414
Name:pentan-1-ol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Pentanol
Labels:
CAS:71-41-0
InChi Code:InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

Properties

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

ValueSource or prediction
2.27

experimental value

3.0498

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

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

ValueSource or prediction
0.7

experimental value

1.3422

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
-2.29678

experimental value

-2.0037

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

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