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:	1914
	Name:	4-[(2,4-dihydroxyphenyl)carbonyl]benzene-1,3-diol
	Description:
	Labels:	Neutral
	CAS:	131-55-5
	InChi Code:	InChI=1/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

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

Value	Source or prediction
0.96	experimental value
0.99	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
0.95	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
0.95	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
0.45	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
1.16	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
1.14	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
0.94	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.79	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
1.01	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.74	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
1.04	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
0.8	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)