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:P63
Name:4-nitrotoluene
Description:
Labels:Polar
CAS:99-99-0
InChi Code:InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

Properties

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

ValueSource or prediction
-3.76

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.

-3.87

QSAR2: Polar narcosis model (Training set)

-3.66

QSAR3: Narcosis model (Training set)