10967/219 - QDB Compounds

QsarDB Repository

Pavan, M.; Worth, A.; Netzeva, T. Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. EUR 21749 EN. European Commission, Joint Research Centre, 2005.

Compound

ID:P20
Name:4-tert-pentylphenol
Description:
Labels:Polar
CAS:80-46-6
InChi Code:InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

Properties

logLC50: 96-h Fathead minnow toxicity as logLC50 [log(mol/L)]

ValueSource or prediction
-4.81

Verhaar, H. J. M.; Mulder, W.; Hermens, J. L. M. QSARs for ecotoxicity. In Overview of structure-activity relationships for environmental endpoints, Part I: general outline and procedure; Hermens, J. L. M., Ed.; 1995.

-4.93

QSAR2: Polar narcosis model (Training set)

-4.85

QSAR3: Narcosis model (Training set)