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:	34
	Name:	4-tolualdehyde
	Description:
	Labels:	training
	CAS:	104-87-0
	InChi Code:	InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

Properties

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

Value	Source or prediction
-0.65	experimental value
-0.460	Eq5: MLR with logKow - non-polar narcosis (Training set)
-0.386	Eq6: MLR with logKow and LUMO (Training set)
-0.458	Eq7: MLR with logKow, LUMO and ∆1χv (Training set)
-0.483	Eq8: MLR with logKow, LUMO and ∆1χv (Training set)
-0.6157	Fig5: Non-linear kNN model, k = 7 (Training set)
-0.6032	Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set)

Links to External Resources

Link	Resource description
DTXSID9041520	US EPA CompTox Dashboard