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:	1983
	Name:	1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate
	Description:
	Labels:	Neutral
	CAS:	84-69-5
	InChi Code:	InChI=1/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

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

Value	Source or prediction
1.44	experimental value
1.36	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.19	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
1.45	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
1.48	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
1.34	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
0.91	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
1.44	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
1.36	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
1.6	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
1.67	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
1.51	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
1.91	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)