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:80
Name:2,4-dichloro-6-nitrophenol
Description:
Labels:training
CAS:609-89-2
InChi Code:InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

Properties

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

ValueSource or prediction
1.5

experimental value

0.652

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

0.915

Eq6: MLR with logKow and LUMO (Training set)

1.079

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

1.127

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

1.1114

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

1.0946

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

Links to External Resources