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

Table 2

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

Measure of predictive ability	Tugcu’s model		ECOSAR
	Whole dataset	In AD
Number of pharmaceuticals	43	40	43
Pearson correlation coefficient	0.345	0.386	0.442
Root mean square error, RMSE (log units)	1.600	1.608	2.486
Mean absolute residual (log units)	1.144	1.133	1.694
Minimum absolute residual (log units)	0.031	0.031	0.088
Maximum absolute residual (log units)	5.918	5.918	8.983
% pharmaceuticals <factor of 2	20.9	20.0	14.0
% pharmaceuticals <factor of 5	46.5	47.5	30.2
% pharmaceuticals <factor of 10	55.8	57.5	41.9
% pharmaceuticals <factor of 100	83.7	82.5	76.7
% pharmaceuticals <factor of 1000	95.3	95.0	88.4