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

Value	Source 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)

Links to External Resources

Link	Resource description
DTXSID7021867	US EPA CompTox Dashboard