Predicted Water solubility at 25 °C for 872-50-4 from Consensus method

Individual Predictions Method Predicted value -Log10(mol/L) Hierarchical clustering -0.49 Group contribution 0.31 Nearest neighbor -0.33

Predictions for the test chemical and for the most similar chemicals in the external test set

If the predicted value matches the experimental values for similar chemicals in the test set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE* Entire set 0.58 Similarity coefficient ≥ 0.5 0.30 *Mean absolute error in -Log10(mol/L)

CAS	Structure	Similarity Coefficient	Experimental value -Log10(mol/L)	Predicted value -Log10(mol/L)
872-50-4 (test chemical)			-1.00	-0.17
616-45-5		0.92	-1.07	-0.31
96-22-0		0.82	0.27	0.41
78-92-2		0.81	-0.39	-0.18
107-10-8		0.80	-1.23	-0.54
584-02-1		0.80	0.23	0.30
142-68-7		0.79	0.03	-0.03
79-06-1		0.78	-0.74	-0.51
106-36-5		0.78	1.34	1.20
565-67-3		0.78	0.71	0.98
68-12-2		0.77	-1.14	-0.67

Predictions for the test chemical and for the most similar chemicals in the training set

If the predicted value matches the experimental values for similar chemicals in the training set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE* Entire set 0.50 Similarity coefficient ≥ 0.5 0.41 *Mean absolute error in -Log10(mol/L)

CAS	Structure	Similarity Coefficient	Experimental value -Log10(mol/L)	Predicted value -Log10(mol/L)
872-50-4 (test chemical)			-1.00	-0.17
13423-15-9		0.92	-0.09	0.18
127-19-5		0.89	-1.06	-0.57
554-12-1		0.85	0.15	0.25
78-83-1		0.84	-0.06	-0.25
79-31-2		0.84	-0.28	-0.05
79-16-3		0.83	-1.14	-0.65
563-80-4		0.82	0.15	0.34
78-81-9		0.82	-1.14	0.02
79-09-4		0.82	-1.13	-0.55
625-44-5		0.82	0.90	0.51