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
2.89	experimental value
2.58	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
2.02	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
2.88	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
1.08	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
3.17	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)
2.95	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
2.16	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
2.72	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.61	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
2.98	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
3.17	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)