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:	1365
	Name:	1-(diaminomethylidene)-2-phenylguanidine
	Description:
	Labels:	Neutral
	CAS:	102-02-3
	InChi Code:	InChI=1/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)/f/h9-11H2/b12-8?

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

Value	Source or prediction
-0.39	experimental value
-0.18	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
0.27	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
-0.38	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
0.35	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
0.02	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
0.02	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
-0.38	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.09	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
-0.06	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
1.13	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
-0.39	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
0.01	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)