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
1.85	experimental value
1.96	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
2.2	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
1.86	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
2.1	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
2.12	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
2.32	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
1.98	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
2.2	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
1.93	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
2.09	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
1.92	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
2.2	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)