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:41
Name:4-bromoaniline
Description:
Labels:training
CAS:106-40-1
InChi Code:InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

Properties

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

ValueSource or prediction
-0.33

experimental value

-0.182

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

-0.425

Eq6: MLR with logKow and LUMO (Training set)

-0.566

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

-0.554

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

-0.6643

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

-0.6582

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

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