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. 2016 Oct 31;6(1):42–53. doi: 10.1039/c6tx00303f

Table 2. Summary of performance metrics and significance measures for 100 RF models of each of 14 combinations of vehicle pairs, interpolation/extrapolation and AUC significance. Explanation of interpolation/extrapolation, AUC, N, equivocal and contradictory is given in Table 1 .

Vehicle pair Interpolation/extrapolation AUC/% N (less toxic in first vehicle : second vehicle) Equivocal Contradictory Mean balanced accuracy/% Mean probability of real model being better than random/% (SD) Mean overlap between real and random models (SD)
Saline vs. Water Extrapolate high 30 50 (29 : 21) 54 12 73 91 (20) 9 (16)
Saline vs. saline with Tween-80 Extrapolate high-low 40 119 (62 : 57) 53 6 63 85 (23) 16 (18)
Saline vs. MC Interpolation only 30 60 (39 : 21) 19 3 69 81 (24) 17 (17)
Saline vs. HPC Interpolation only 40 68 (36 : 32) 32 0 70 81 (28) 13 (16)
Saline vs. CMC Interpolation only 60 66 (43 : 23) 55 2 71 94 (17) 8 (14)
Saline vs. CMC Interpolation only 40 108 (68 : 40) 87 9 63 84 (27) 15 (16)
Saline vs. CMC Interpolation only 30 144 (95 : 49) 106 18 62 90 (21) 12 (16)
Saline vs. CMC Extrapolate high 60 92 (58 : 34) 70 6 79 100 (1) 0 (0)
Saline vs. CMC Extrapolate high 40 130 (78 : 52) 99 15 63 91 (21) 13 (20)
Saline vs. CMC Extrapolate high 30 164 (103 : 61) 112 26 61 89 (22) 13 (17)
Saline vs. CMC Extrapolate high-low 60 79 (49 : 30) 76 4 73 98 (11) 3 (7)
Saline vs. CMC Extrapolate high-low 40 123 (69 : 54) 100 14 66 94 (14) 10 (15)
HPC vs. saline with Tween-80 Interpolation only 40 62 (26 : 36) 32 5 71 88 (23) 7 (9)
HPC vs. saline with Tween-80 Extrapolate high-low 30 107 (56 : 51) 45 7 66 88 (23) 7 (12)