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:	1767
	Name:	1-butyl-4-isothiocyanatobenzene
	Description:
	Labels:	Neutral
	CAS:	23165-44-8
	InChi Code:	InChI=1/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3

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

Value	Source or prediction
2.76	experimental value
2.53	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
2.14	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
2.77	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
3.0	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
2.45	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
2.09	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
2.75	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
2.59	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
2.65	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.5	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
2.76	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
2.41	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)