Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?

Table 1

Summary statistics for performance comparison of Sangion’s model versus ECOSAR.

Measure of predictive ability	Sangion’s model		ECOSAR
	Whole dataset	In AD
Number of pharmaceuticals	41	36	41
Pearson correlation coefficient	0.422	0.483	0.272
Root mean square error, RMSE (log units)	1.630	1.422	2.744
Mean absolute residual (log units)	1.190	1.008	1.825
Minimum absolute residual (log units)	0.025	0.025	0.084
Maximum absolute residual (log units)	5.023	5.023	9.858
% pharmaceuticals <factor of 2	12.2	13.9	19.5
% pharmaceuticals <factor of 5	36.6	41.7	34.1
% pharmaceuticals <factor of 10	51.2	58.3	48.8
% pharmaceuticals <factor of 100	85.4	94.4	61.0
% pharmaceuticals <factor of 1000	92.7	94.4	85.4