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:	1482
	Name:	(2-isothiocyanatoethyl)benzene
	Description:
	Labels:	Neutral
	CAS:	2257-09-2
	InChi Code:	InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

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

Value	Source or prediction
2.54	experimental value
2.26	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.95	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
2.55	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
2.86	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
2.6	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
2.77	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
2.51	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
2.43	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
2.42	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.39	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
2.41	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
2.51	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)