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:	1984
	Name:	1,2-dibutyl benzene-1,2-dicarboxylate
	Description:
	Labels:	Neutral
	CAS:	84-74-2
	InChi Code:	InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

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

Value	Source or prediction
1.6	experimental value
1.54	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.49	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
1.59	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
1.65	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)
1.3	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
1.6	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
1.31	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
1.62	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
1.74	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
1.55	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
1.99	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)