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

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

Value	Source or prediction
2	experimental value
1.86	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
1.63	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
2.01	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
2.25	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
2.84	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
1.71	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
2.11	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
2.23	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
2.08	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.25	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
2.07	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
2.59	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)