Furuhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323.

Compound

	ID:	Tab1_47
	Name:	Phenol, nonyl-
	Description:	Name/CAS corresponds to a mixture of isomers, the InChI is generated from a SMILES structure used in the article
	Labels:
	CAS:	25154-52-3
	InChi Code:	InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

Properties

pLC50: 96-h acute fish toxicity as log(1/LC50) [-log(mmol/L)]

Value	Source or prediction
2.96	experimental value
3.41	Eq.3: Model for aromatic amines and phenols (fish) (Training set)