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:P21
Name:4-nonylphenol
Description:
Labels:Polar
CAS:104-40-5
InChi Code:InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

Properties

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

ValueSource or prediction
-6.2

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.

-6.69

QSAR2: Polar narcosis model (Training set)

-6.8

QSAR3: Narcosis model (Training set)