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. 2015 May 21;16(5):11659–11677. doi: 10.3390/ijms160511659

Table 2.

Summary of predicted lowest observed effect levels (LOELs) of all training set queries obtained by arithmetic means of LOELs of corresponding k-nearest analogs (3 analogs) from Estate fingerprint based k-NN model.

Entry LOEL Fold_diff
Query Analog 1 Analog 2 Analog 3 Predicted
1 30 50 625 1.2 225.40 7.51
2 50 30 625 1.2 218.73 4.37
3 200 100 750 150 333.33 1.67
4 10 10 250 30 96.67 9.67
5 30 20 30 30 26.67 1.12
6 70 300 20 20 113.33 1.62
7 5 150 200 6 118.67 23.73
8 100 200 750 200 383.33 3.83
9 150 200 100 30 110.00 1.36
10 1000 1000 11 100 370.33 2.70
11 30 1000 100 150 416.67 13.89
12 0.75 5 6 50 20.33 27.11
13 30 20 200 10 76.67 2.56
14 3130 1000 100 600 566.67 1.84
15 100 300 750 40 363.33 3.63
16 10 10 250 30 96.67 9.67
17 30 60 60 50 56.67 1.89
18 1000 30 1000 1000 676.67 1.47
19 60 30 60 50 46.67 1.29
20 600 3130 160 62.5 1117.50 1.86
21 20 30 200 10 80.00 4.00
22 750 1000 100 200 433.33 1.73
23 25 30 250 10 96.67 3.87
24 200 300 100 750 383.33 1.92
25 1000 3130 100 100 1110.00 1.11
26 250 200 3130 70 1133.33 4.53
27 200 30 20 200 83.33 2.40
28 300 200 200 100 166.67 1.80
29 160 600 1000 1000 866.67 5.42
30 350 1000 625 625 750.00 2.14
31 60 200 750 40 330.00 5.50
32 100 240 250 10 166.67 1.67
33 100 200 100 1000 433.33 4.33
34 30 30 30 100 53.33 1.78
35 3130 2500 10 350 953.33 1.09
36 1000 1000 11 30 347.00 2.88
37 40 30 60 60 50.00 1.25
38 100 40 20 30 30.00 1.11
39 1000 750 100 100 316.67 1.05
40 300 70 20 250 113.33 2.65
41 200 150 100 30 93.33 2.14
42 30 100 300 200 200.00 6.67
43 30 30 20 30 26.67 1.12
44 5 10 3130 2500 1880.00 376.00
45 40 100 300 1000 466.67 11.67
46 2 20 30 30 26.67 13.33
47 1.2 30 625 500 385.00 320.83
48 240 100 250 10 120.00 2
49 6 11 100 150 87.00 14.50
50 250 100 240 40 126.67 1.97
51 11 1000 6 1000 668.67 60.79
52 2 30 1000 30 353.33 176.67
53 62.5 6 600 3130 1245.33 19.93
54 100 1000 1000 300 766.67 7.67
55 40 200 100 150 150.00 3.75
56 10 200 100 200 166.67 16.67
57 20 70 300 1000 456.67 22.83
58 200 300 100 100 166.67 1.20
59 300 100 1000 40 380.00 1.27
60 100 1000 30 1000 676.67 6.77
61 30 30 1000 0.78 343.59 11.45
62 20 70 20 300 130.00 6.50
63 20 30 30 100 53.33 2.67
64 30 100 150 30 93.33 3.11
65 500 250 1.2 10 87.07 1.91
66 200 781 40 60 293.67 1.47
67 1000 1000 100 240 446.67 2.23
68 625 1.2 30 60 30.40 6.85
69 10 2500 3130 1000 2210.00 221.00
70 2500 10 3130 1000 1380.00 1.81
71 100 100 150 30 93.33 1.07
72 60 30 60 50 46.67 1.29
73 50 30 60 60 50.00 1.00
74 1000 350 1000 30 460.00 2.17
75 625 625 625 350 533.33 1.17
76 0.78 350 625 625 533.33 683.76
77 40 100 240 250 196.67 4.92
78 5 5 10 3130 1048.33 209.67
79 30 1.2 625 500 375.40 12.51
80 250 20 100 500 206.67 1.21
81 2 30 60 60 50.00 25.00
82 250 10 100 240 116.67 2.14
83 30 10 10 250 90.00 3.00
84 20 100 100 750 316.67 15.83
85 6 62.5 3130 70 1087.50 181.25
86 60 781 200 350 443.67 7.39
87 6 625 625 15 421.67 70.28
88 30 30 60 60 50.00 1.67
89 100 625 625 15 421.67 4.22
90 100 150 30 200 126.67 1.27
91 781 60 200 30 96.67 2.69
92 625 625 625 350 533.33 1.17
93 15 100 625 6 243.67 16.24
94 625 625 625 350 533.33 1.17