Belfield, S. J.; Cronin, M. T. D.; Enoch, S. J.; Firman, J. W. Guidance for Good Practice in the Application of Machine Learning in Development of Toxicological Quantitative Structure-Activity Relationships (QSARs). PLOS ONE, 2023, 18, e0282924.

Compound

	ID:	1977
	Name:	2-ethylhexyl 4-hydroxybenzoate
	Description:
	Labels:	Neutral
	CAS:	5153-25-3
	InChi Code:	InChI=1/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3/t12?

pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i

Value	Source or prediction
2.51	experimental value
2.24	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.8	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
2.5	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
2.37	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
2.21	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
1.81	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
2.46	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
2.08	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
2.46	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.21	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
2.56	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
2.36	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)