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:	1848
	Name:	1-benzylpyridin-1-ium-3-sulfonate
	Description:
	Labels:	Neutral
	CAS:	69723-94-0
	InChi Code:	InChI=1/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2

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

Value	Source or prediction
-1.5	experimental value
-0.43	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.26	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
-1.49	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
0.95	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
0.56	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
1.57	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
-1.47	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.99	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
-1.34	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
1.09	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
-1.47	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
1.01	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)