10967/162 - QDB Compounds

QsarDB Repository

Cronin, M.T.D.; Netzeva, T.I.; Dearden, J.C.; Edwards, R.; Worgan, A.D.P. Assessment and Modeling of the Toxicity of Organic Chemicals to Chlorella vulgaris :  Development of a Novel Database. Chem. Res. Toxicol. 2004, 17, 545–554.

Compound

ID:44
Name:3,5-dinitroaniline
Description:
Labels:training
CAS:618-87-1
InChi Code:InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2

Properties

pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i

ValueSource or prediction
0.03

experimental value

-0.563

Eq5: MLR with logKow - non-polar narcosis (Training set)

0.078

Eq6: MLR with logKow and LUMO (Training set)

0.370

Eq7: MLR with logKow, LUMO and ∆1χv (Training set)

0.368

Eq8: MLR with logKow, LUMO and ∆1χv (Training set)

0.6200

Fig5: Non-linear kNN model, k = 7 (Training set)

0.5383

Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set)

Links to External Resources