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:	1973
	Name:	2-[(2,3-dimethylphenyl)amino]benzoic acid
	Description:
	Labels:	Neutral
	CAS:	61-68-7
	InChi Code:	InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H

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

Value	Source or prediction
1.52	experimental value
1.18	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
0.84	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
1.51	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
1.26	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
1.5	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
1.32	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
1.47	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.4	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
1.52	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
1.05	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
1.4	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
1.22	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)