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:	1958
	Name:	1,3-diethyl 2-benzylpropanedioate
	Description:
	Labels:	Neutral
	CAS:	607-81-8
	InChi Code:	InChI=1/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

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

Value	Source or prediction
0.71	experimental value
0.81	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.03	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
0.72	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
0.88	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
0.75	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
0.51	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
0.75	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.89	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
0.74	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
0.55	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
0.76	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
0.73	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)