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Table 4 Tool performance and comparison summary statistics to 48 h-LC50 of daphnia based on entire dataset

From: Comparison of seven in silico tools for evaluating of daphnia and fish acute toxicity: case study on Chinese Priority Controlled Chemicals and new chemicals

Chemicals Methods Measures of predictive performance ECOSAR T.E.S.T. Danish Q.D. VEGA Read Across Trend Analysis KATE
37 PCCs Number of missing predictions 0 4 3 2 2 6 12
Qualitative Number of correct 24 21 20 18 16 14 21
Number of incorrect 13 12 14 17 19 17 4
Total accuracy (%)a 65 64 59 51 46 45 84
Predictive power (%)b 65 57 54 49 43 38 57
R2 (toxicity class) 0.46 0.46 0.37 0.29 0.51 0.33 0.65
Quantitative Accuracy within a factor of 10 (%) 76 67 68 63 49 45 80
Accuracy within a factor of 100 (%) 86 91 91 80 83 55 96
Accuracy within a factor of 1000 (%) 97 97 94 94 94 81 100
R2(log10 LC50) 0.40 0.42 0.38 0.13 0.42 0.40 0.68
42 NCs Qualitative Number of correct 22 9 13 9 /c / 9
Number of incorrect 16 22 11 32 / / 11
Number of missing predictions 4 11 18 1 / / 22
Total accuracy (%)a 58 29 54 22 / / 45
Predictive power (%)b 52 21 31 21 / / 21
R2 (toxicity class) 0.35 0.04 0.50 0.04 / / 0.36
  1. a Total accuracy is the fraction of chemicals assessed by each tool for which the predicted LC50 falls within the same regulatory category as the measured LC50. b Similar to total accuracy, predictive power measures the total number of correct category assignments. However, lack of prediction is treated as an incorrect assignment. c Not analyzed