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:32
Name:4-cresol
Description:
Labels:training
CAS:106-44-5
InChi Code:InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

Properties

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

ValueSource or prediction
-0.66

experimental value

-0.512

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

-0.775

Eq6: MLR with logKow and LUMO (Training set)

-0.798

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

-0.752

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

-0.8857

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

-0.8686

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

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