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:28
Name:2-cresol
Description:
Labels:validation
CAS:95-48-7
InChi Code:InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

Properties

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

ValueSource or prediction
-0.81

experimental value

-0.502

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

-0.754

Eq6: MLR with logKow and LUMO (Training set)

-0.783

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

-0.740

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

-0.7029

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

-0.7727

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

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