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
0.34	experimental value
0.44	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
0.59	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
0.4	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
0.42	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
0.71	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
0.77	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
0.35	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.38	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
0.37	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
0.43	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
0.36	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
0.54	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)