Table SI1 The detailed information of compounds in training set.
ID / Name / CAS number / TIE / TIC1 / ATS4m / EEig02d / JGI10 / E1s / Dv / nArOR / Exp. LogRBA / Pred. LogRBA1 / Diethylstilbestrol (DES) / 56-53-1 / 33.34 / 117.66 / 3.39 / 2.74 / 0.021 / 0.67 / 0.25 / 0 / 2.6 / 2.06
2 / Hexestrol / 84-16-2 / 37.31 / 121.46 / 3.39 / 2.81 / 0.021 / 0.70 / 0.25 / 0 / 2.48 / 1.99
3 / Ethynylestradiol / 57-63-6 / 43.54 / 151.91 / 3.65 / 3.39 / 0.01 / 0.71 / 0.29 / 0 / 2.28 / 1.15
4 / 4-OH-Tamoxifen / 68047-06-3 / 46.71 / 176.19 / 3.84 / 2.89 / 0.007 / 0.28 / 0.29 / 1 / 2.24 / 0.66
5 / 17b-Estradiol (E2) / 50-28-2 / 33.72 / 132.39 / 3.48 / 3.30 / 0 / 0.67 / 0.29 / 0 / 2 / -0.19
6 / 4-OH-Estradiol / 5976-61-4 / 42.54 / 138.06 / 3.59 / 3.41 / 0 / 0.78 / 0.29 / 0 / 1.82 / 0.04
7 / Zearalenol / 36455-72-8 / 72.21 / 157.21 / 3.84 / 2.96 / 0.006 / 0.65 / 0.34 / 0 / 1.63 / 0.69
8 / ICI 182780 / 129453-61-8 / 155.44 / 261.52 / 4.29 / 4.61 / 0.006 / 1.10 / 0.32 / 0 / 1.57 / 1.17
9 / Dienestrol / 84-17-3 / 32.33 / 112.69 / 3.39 / 2.72 / 0.021 / 0.65 / 0.27 / 0 / 1.57 / 1.66
10 / a-Zearalanol / 55331-29-8 / 74.07 / 148.48 / 3.84 / 3.01 / 0.006 / 0.52 / 0.33 / 0 / 1.48 / 0.02
11 / 2-OH-Estradiol / 362-05-0 / 41.65 / 138.06 / 3.56 / 3.34 / 0 / 0.84 / 0.29 / 0 / 1.47 / 0.29
12 / Monomethyl ether diethylstilbestrol / 18839-90-2 / 32.13 / 127.22 / 3.46 / 2.84 / 0.012 / 0.50 / 0.25 / 1 / 1.31 / 0.15
13 / 3,3'-Dihydroxyhexestrol / 79199-51-2 / 60.35 / 134.18 / 3.56 / 3.07 / 0.01 / 0.81 / 0.26 / 0 / 1.19 / 1.08
14 / Droloxifene / 82413-20-5 / 47.44 / 176.19 / 3.87 / 2.89 / 0.007 / 0.28 / 0.30 / 1 / 1.18 / 0.71
15 / Dimethylstilbestrol / 552-80-7 / 27.12 / 97.46 / 3.08 / 2.73 / 0.021 / 0.70 / 0.24 / 0 / 1.16 / 0.99
16 / ICI 164384 / 98007-99-9 / 108.08 / 249.47 / 4.17 / 3.69 / 0.006 / 0.44 / 0.33 / 0 / 1.16 / 2.09
17 / 17-Deoxyestradiol / 53-63-4 / 25.21 / 117.87 / 3.39 / 3.25 / 0 / 0.60 / 0.29 / 0 / 1.14 / -0.75
18 / Moxestrol / 34816-55-2 / 53.03 / 172.25 / 3.90 / 3.48 / 0.01 / 0.68 / 0.28 / 0 / 1.14 / 2.25
19 / Monomethyl ether hexestrol / 13026-26-1 / 36.27 / 130.53 / 3.46 / 2.87 / 0.012 / 0.52 / 0.24 / 1 / 0.97 / 0.15
20 / 2,6-Dimethyl hexestrol / -- / 46.89 / 140.00 / 3.55 / 3.13 / 0.01 / 0.67 / 0.32 / 0 / 1.11 / 0.54
21 / Estriol / 50-27-1 / 42.92 / 141.81 / 3.59 / 3.31 / 0 / 0.76 / 0.29 / 0 / 0.99 / 0.38
22 / Estrone / 53-16-7 / 34.76 / 127.91 / 3.48 / 3.37 / 0 / 0.77 / 0.29 / 0 / 0.86 / -0.23
23 / 3-(p-Phenol)-4-(p-tolyl)-hexane / -- / 33.40 / 122.86 / 3.38 / 2.80 / 0.021 / 0.49 / 0.25 / 0 / 0.6 / 1.71
24 / DL-Hexestrol / 5776-72-7 / 37.31 / 121.46 / 3.39 / 2.81 / 0.021 / 0.69 / 0.27 / 0 / 0.56 / 1.87
25 / 17a-Estradiol / 57-91-0 / 33.72 / 132.39 / 3.48 / 3.30 / 0 / 0.68 / 0.29 / 0 / 0.49 / -0.15
26 / Dihydroxymethoxychlor olefin / 14868-03-2 / 31.36 / 76.61 / 3.72 / 2.68 / 0 / 0.53 / 0.26 / 0 / 0.42 / -0.43
27 / Mestranol / 72-33-3 / 42.89 / 157.76 / 3.70 / 3.39 / 0.011 / 0.52 / 0.28 / 1 / 0.35 / -0.04
28 / Zearalanone / 5975-78-0 / 75.14 / 146.26 / 3.84 / 3.62 / 0.006 / 0.65 / 0.34 / 0 / 0.32 / -1.07
29 / Tamoxifen / 10540-29-1 / 38.99 / 160.51 / 3.81 / 2.89 / 0.006 / 0.26 / 0.30 / 1 / 0.21 / 0.19
30 / Toremifene / 89778-26-7 / 44.08 / 165.81 / 3.93 / 2.89 / 0.006 / 0.33 / 0.31 / 1 / 0.14 / 0.57
31 / a,a-Dimethyl-b-ethyl allenolic acid / 65118-81-2 / 48.31 / 128.08 / 3.47 / 3.13 / 0 / 0.55 / 0.27 / 0 / -0.02 / -0.53
32 / 4-Ethyl-7-OH-3-(p-methoxyphenyl)coumarin / 5219-17-0 / 37.91 / 129.36 / 3.72 / 3.04 / 0.012 / 0.39 / 0.24 / 1 / -0.05 / 0
33 / Coumestrol / 479-13-0 / 33.40 / 92.83 / 3.69 / 3.05 / 0 / 0.43 / 0.22 / 0 / -0.05 / -0.51
34 / Clomiphene / 911-45-5 / 45.34 / 166.81 / 4.02 / 2.91 / 0.006 / 0.40 / 0.33 / 1 / -0.14 / 0.47
35 / Nafoxidine / 1845-11-0 / 40.08 / 192.31 / 3.95 / 2.94 / 0.005 / 0.38 / 0.31 / 2 / -0.14 / 0.61
36 / 6a-OH-Estradiol / 1229-24-9 / 43.46 / 140.20 / 3.63 / 3.42 / 0 / 0.71 / 0.28 / 0 / -0.15 / 0.19
37 / b-Zearalanol / 42422-68-4 / 74.07 / 148.48 / 3.84 / 3.01 / 0.006 / 0.52 / 0.33 / 0 / -0.19 / 0.15
38 / 3-OH-Estra-1,3,5(10)-trien-16-one / 3601-97-6 / 33.89 / 128.40 / 3.52 / 3.40 / 0 / 0.76 / 0.30 / 0 / -0.29 / -0.23
39 / 3-Deoxyestradiol / 2529-64-8 / 28.21 / 121.01 / 3.39 / 3.28 / 0 / 0.52 / 0.30 / 0 / -0.3 / -1.16
40 / 3,6,4'-Trihydroxyflavone / -- / 43.38 / 89.64 / 3.53 / 3.03 / 0.021 / 0.45 / 0.26 / 1 / -0.35 / -1.67
41 / Genistein / 446-72-0 / 44.26 / 92.54 / 3.65 / 3.00 / 0.021 / 0.46 / 0.27 / 1 / -0.36 / -1.29
42 / 4,4'-Dihydroxystilbene / 659-22-3 / 20.71 / 67.39 / 2.62 / 2.70 / 0.021 / 0.67 / 0.23 / 0 / -0.55 / -0.86
43 / HPTE / 2971-36-0 / 40.34 / 86.45 / 3.97 / 2.96 / 0 / 0.52 / 0.33 / 0 / -0.6 / -1.23
44 / Monohydroxymethoxychlor olefin / 75938-34-0 / 30.17 / 94.83 / 3.77 / 2.83 / 0.014 / 0.40 / 0.32 / 1 / -0.63 / -1.28
45 / 2,3,4,5-Tetrachloro-4'-biphenylol / 67651-34-7 / 31.84 / 62.82 / 3.98 / 3.01 / 0 / 0.73 / 0.30 / 0 / -0.64 / -0.88
46 / Norethynodrel / 68-23-5 / 46.30 / 137.68 / 3.65 / 3.73 / 0.01 / 0.85 / 0.33 / 0 / -0.67 / -0.1
47 / 2,2',4,4'-Tetrahydroxybenzil / 5394-98-9 / 67.76 / 86.19 / 3.60 / 3.15 / 0.021 / 0.43 / 0.30 / 0 / -0.68 / -1.97
48 / b-Zearalenol / 71030-11-0 / 72.21 / 157.21 / 3.84 / 2.96 / 0.006 / 0.70 / 0.34 / 0 / -0.69 / 1.05
49 / Equol / 531-95-3 / 25.48 / 98.33 / 3.15 / 2.95 / 0.021 / 0.66 / 0.25 / 1 / -0.82 / -0.54
50 / 4',6-Dihydroxyflavone / 63046-09-3 / 33.32 / 86.48 / 3.36 / 3.02 / 0.021 / 0.50 / 0.22 / 1 / -0.82 / -1.14
51 / Monohydroxymethoxychlor / 28463-03-8 / 39.36 / 101.71 / 4.01 / 2.98 / 0.014 / 0.35 / 0.33 / 1 / -0.89 / -1.3
52 / 3-b-Androstanediol / 571-20-0 / 41.60 / 109.84 / 3.59 / 3.53 / 0 / 0.67 / 0.32 / 0 / -0.92 / -1.84
53 / Bisphenol B / 77-40-7 / 31.50 / 104.12 / 3.25 / 2.68 / 0 / 0.70 / 0.30 / 0 / -1.07 / -0.43
54 / Phloretin / 60-82-2 / 58.79 / 107.95 / 3.49 / 2.96 / 0.005 / 0.57 / 0.31 / 0 / -1.16 / -1.39
55 / Diethylstilbestrol dimethyl ether / 7773-34-4 / 30.77 / 128.08 / 3.52 / 2.86 / 0.01 / 0.39 / 0.25 / 2 / -1.25 / -1.36
56 / 2',4,4'-Trihydroxychalcone / 961-29-5 / 43.75 / 87.14 / 3.21 / 2.82 / 0.006 / 0.57 / 0.25 / 0 / -1.26 / -1.16
57 / 4,4'-(1,2-Ethanediyl)bisphenol / 6052-84-2 / 21.98 / 81.21 / 2.62 / 2.75 / 0.021 / 0.75 / 0.25 / 0 / -1.44 / -0.42
58 / 2,5-Dichloro-4'-biphenylol / 53905-28-5 / 20.06 / 58.74 / 3.30 / 2.79 / 0 / 0.49 / 0.26 / 0 / -1.44 / -2.01
59 / 16b-OH-16-Methyl-3-methyl-estradiol / 5108-94-1 / 48.02 / 151.38 / 3.72 / 3.37 / 0 / 0.52 / 0.29 / 0 / -1.48 / 0.48
60 / Aurin / 603-45-2 / 36.33 / 101.10 / 3.47 / 3.13 / 0 / 0.63 / 0.28 / 0 / -1.5 / -1.11
61 / Nordihydroguaiaretic acid / 500-38-9 / 57.74 / 134.18 / 3.30 / 3.07 / 0.01 / 0.90 / 0.30 / 0 / -1.51 / 0.431*
62 / Nonylphenol / 25154-52-3 / 28.27 / 96.52 / 2.59 / 2.42 / 0.006 / 0.71 / 0.32 / 0 / -1.53 / -1.48
63 / Apigenin / 520-36-5 / 42.99 / 92.54 / 3.62 / 3.03 / 0.004 / 0.49 / 0.23 / 1 / -1.55 / -1.83
64 / Kaempferol / 520-18-3 / 53.64 / 94.56 / 3.75 / 3.04 / 0.004 / 0.45 / 0.27 / 1 / -1.61 / -2.41
65 / Daidzein / 486-66-8 / 34.26 / 86.48 / 3.42 / 2.91 / 0.021 / 0.48 / 0.29 / 1 / -1.65 / -1.65
66 / 3-Methyl-estriol / 3434-79-5 / 42.42 / 148.33 / 3.65 / 3.32 / 0.011 / 0.52 / 0.28 / 1 / -1.65 / -0.24
67 / 4-Dodecylphenol / 104-43-8 / 39.90 / 109.81 / 2.79 / 2.42 / 0.004 / 0.74 / 0.33 / 0 / -1.73 / -1
68 / 2-Ethylhexyl-4-hydroxybenzoate / 5153-25-3 / 45.85 / 117.39 / 3.08 / 2.65 / 0.007 / 0.56 / 0.31 / 0 / -1.74 / -0.74
69 / 4-t-Octylphenol / 140-66-9 / 30.38 / 95.65 / 3.01 / 3.00 / 0 / 0.66 / 0.31 / 0 / -1.82 / -2.24
70 / Phenolphthalein / 77-09-8 / 43.98 / 102.63 / 3.89 / 3.51 / 0 / 0.37 / 0.27 / 0 / -1.87 / -1.73
71 / Kepone / 143-50-0 / 61.41 / 41.51 / 5.56 / 4.29 / 0 / 0.65 / 0.37 / 0 / -1.89 / -2.94
72 / Heptyl p-hydroxybenzoate / 1085-12-7 / 38.95 / 106.54 / 2.91 / 2.65 / 0.006 / 0.56 / 0.30 / 0 / -2.09 / -1.35
73 / Bisphenol A / 80-05-7 / 28.01 / 92.96 / 3.08 / 2.68 / 0 / 0.65 / 0.32 / 0 / -2.11 / -1.5
74 / Naringenin / 480-41-1 / 45.38 / 106.72 / 3.62 / 3.18 / 0.004 / 0.54 / 0.26 / 1 / -2.13 / -1.89
75 / 4-Chloro-4'-biphenylol / 28034-99-3 / 15.55 / 54.04 / 2.73 / 2.79 / 0 / 0.71 / 0.24 / 0 / -2.18 / -2.47
76 / 3-Deoxy-estrone / 53-45-2 / 29.12 / 114.60 / 3.39 / 3.36 / 0 / 0.62 / 0.30 / 0 / -2.2 / -1.21
77 / p-Cumyl phenol / 599-64-4 / 21.86 / 83.43 / 3.01 / 2.65 / 0 / 0.52 / 0.32 / 0 / -2.3 / -2.21
78 / 4-n-Octylphenol / 1806-26-4 / 24.83 / 91.75 / 2.51 / 2.42 / 0.009 / 0.70 / 0.32 / 0 / -2.31 / -1.51
79 / Fisetin / 528-48-3 / 53.00 / 94.56 / 3.62 / 3.11 / 0.006 / 0.51 / 0.29 / 1 / -2.35 / -2.82
80 / 3',4',7-Trihydroxy isoflavone / 485-63-2 / 43.22 / 92.54 / 3.50 / 3.04 / 0.014 / 0.55 / 0.30 / 1 / -2.35 / -2.09
81 / Biochanin A / 491-80-5 / 43.54 / 112.55 / 3.70 / 3.00 / 0.01 / 0.38 / 0.26 / 2 / -2.37 / -2.41
82 / 4'-Hydroxychalcone / 2657-25-2 / 26.27 / 70.30 / 2.85 / 2.64 / 0.008 / 0.50 / 0.33 / 0 / -2.43 / -2.82
83 / 2,2'-Methylenebis(4-chlorophenol) / 97-23-4 / 31.92 / 83.36 / 3.34 / 3.04 / 0 / 0.53 / 0.36 / 0 / -2.45 / -3.07
84 / 4,4'-Dihydoxy-benzophenone / 611-99-4 / 29.19 / 66.21 / 2.94 / 2.67 / 0 / 0.56 / 0.24 / 0 / -2.46 / -2.09
85 / Benzyl 4-hydroxybenzoate / 94-18-8 / 26.32 / 81.82 / 2.93 / 2.77 / 0.008 / 0.44 / 0.32 / 0 / -2.54 / -2.5
86 / 4-Hydroxychalcone / 20426-12-4 / 25.88 / 70.30 / 2.85 / 2.72 / 0.008 / 0.49 / 0.32 / 0 / -2.55 / -2.91
87 / 2,4-Hydroxybenzophenone / 131-56-6 / 31.71 / 66.21 / 3.17 / 2.84 / 0 / 0.39 / 0.23 / 0 / -2.61 / -2.46
88 / 4'-hydroxyflavanone / 6515-37-3 / 28.63 / 92.45 / 3.26 / 3.17 / 0.012 / 0.47 / 0.26 / 1 / -2.65 / -2.4
89 / 3a-Androstanediol / 1852-53-5 / 41.60 / 109.84 / 3.59 / 3.53 / 0 / 0.66 / 0.34 / 0 / -2.67 / -2.01
90 / 4-Phenethylphenol / 6335-83-7 / 16.80 / 71.82 / 2.51 / 2.67 / 0.012 / 0.63 / 0.27 / 0 / -2.69 / -1.91
91 / Doisynoestrol / 15372-34-6 / 43.53 / 145.00 / 3.73 / 3.34 / 0.007 / 0.51 / 0.28 / 1 / -2.74 / -0.57*
92 / Prunetin / 552-59-0 / 42.92 / 112.55 / 3.70 / 3.04 / 0.012 / 0.36 / 0.26 / 2 / -2.74 / -2.27
93 / Myricetin / 529-44-2 / 74.77 / 99.94 / 3.91 / 3.25 / 0.004 / 0.54 / 0.30 / 1 / -2.75 / -3.02
94 / 2-Chloro-4-biphenylol / 92-04-6 / 16.57 / 54.04 / 3.22 / 2.54 / 0 / 0.43 / 0.23 / 0 / -2.77 / -1.5
95 / 3'-hydroxyflavanone / -- / 29.09 / 92.45 / 3.31 / 3.18 / 0 / 0.46 / 0.28 / 1 / -2.78 / -3.36
96 / Triphenylethylene / 58-72-0 / 19.08 / 58.76 / 3.26 / 2.45 / 0 / 0.30 / 0.28 / 0 / -2.78 / -2.21
97 / Chalcone / 94-41-7 / 20.03 / 54.37 / 2.77 / 2.51 / 0 / 0.39 / 0.32 / 0 / -2.82 / -3.91
98 / o,p'-DDT / 789-02-6 / 36.60 / 75.85 / 4.13 / 3.18 / 0 / 0.43 / 0.37 / 0 / -2.85 / -2.24
99 / 4-Heptyloxyphenol / 13037-86-0 / 24.76 / 91.31 / 2.57 / 2.51 / 0.009 / 0.66 / 0.30 / 1 / -2.88 / -2.68
100 / Dihydrotestosterone / 521-18-6 / 42.41 / 114.76 / 3.59 / 3.65 / 0 / 0.79 / 0.33 / 0 / -2.89 / -1.57
101 / Formononetin / 485-72-3 / 33.40 / 104.84 / 3.48 / 2.92 / 0.012 / 0.39 / 0.27 / 2 / -2.98 / -2.62
102 / Bis(4-hydroxyphenyl)methane / 620-92-8 / 19.50 / 70.38 / 2.62 / 2.68 / 0 / 0.71 / 0.30 / 0 / -3.02 / -2.73
103 / 4-Hydroxybiphenyl / 92-69-3 / 12.51 / 44.98 / 2.51 / 2.53 / 0 / 0.49 / 0.22 / 0 / -3.04 / -3.09
104 / 6-Hydroxyflavanone / 4250-77-5 / 29.48 / 92.45 / 3.31 / 3.16 / 0.012 / 0.44 / 0.26 / 1 / -3.05 / -2.29
105 / Baicalein / 491-67-8 / 44.85 / 92.54 / 3.65 / 3.15 / 0.012 / 0.44 / 0.24 / 1 / -3.05 / -1.67
106 / n-Butyl 4-hydroxybenzoate / 94-26-8 / 26.78 / 88.08 / 2.73 / 2.65 / 0 / 0.45 / 0.29 / 0 / -3.07 / -2.64
107 / 4,4'-Sulfonyldiphenol / 80-09-1 / 39.86 / 70.38 / 3.32 / 3.13 / 0 / 0.48 / 0.32 / 0 / -3.07 / -3.63
108 / Morin / 480-16-0 / 64.78 / 97.95 / 3.89 / 3.16 / 0.004 / 0.42 / 0.27 / 1 / -3.35 / -2.56
109 / Diphenolic acid / 126-00-1 / 52.45 / 124.97 / 3.45 / 3.59 / 0 / 0.46 / 0.25 / 0 / -3.13 / -1.74
110 / 1,3-Diphenyltetramethyldisiloxane / 56-33-7 / 39.06 / 98.20 / 3.62 / 3.17 / 0 / 0.48 / 0.32 / 0 / -3.16 / -1.95
111 / n-Propyl 4-hydroxybenzoate / 94-13-3 / 22.99 / 80.45 / 2.64 / 2.64 / 0 / 0.40 / 0.27 / 0 / -3.22 / -2.88
112 / Ethyl 4-hydroxybenzoate / 120-47-8 / 19.12 / 70.50 / 2.56 / 2.64 / 0 / 0.39 / 0.26 / 0 / -3.22 / -3.2
113 / 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol / 13049-13-3 / 40.86 / 70.04 / 4.00 / 3.36 / 0 / 0.75 / 0.30 / 0 / -3.25 / -1.43
114 / Phenol red / 143-74-8 / 54.30 / 107.34 / 4.14 / 4.14 / 0 / 0.38 / 0.28 / 0 / -3.25 / -2.59
115 / 4-tert-Amylphenol / 80-46-6 / 18.07 / 75.80 / 2.43 / 2.61 / 0 / 0.60 / 0.27 / 0 / -3.26 / -2.8
116 / 4-sec-Butylphenol / 99-71-8 / 14.00 / 69.57 / 2.23 / 2.54 / 0 / 0.60 / 0.30 / 0 / -3.37 / -3.56
117 / 4-Chloro-3-methylphenol / 59-50-7 / 9.92 / 49.74 / 2.03 / 2.49 / 0 / 0.59 / 0.24 / 0 / -3.38 / -3.83
118 / 6-Hydroxyflavone / 6665-83-4 / 27.22 / 78.08 / 3.31 / 3.02 / 0.012 / 0.40 / 0.23 / 1 / -3.41 / -2.27
119 / 3-Phenylphenol / 580-51-8 / 12.74 / 44.98 / 2.62 / 2.48 / 0 / 0.40 / 0.23 / 0 / -3.44 / -3.17
120 / 4-(Benzyloxyl)phenol / 103-16-2 / 16.50 / 67.32 / 2.59 / 2.69 / 0.012 / 0.55 / 0.31 / 1 / -3.44 / -4.01
121 / Methyl 4-hydroxybenzoate / 99-76-3 / 15.90 / 59.96 / 2.37 / 2.64 / 0 / 0.39 / 0.21 / 0 / -3.44 / -3.42
122 / 2-sec-Butylphenol / 89-72-5 / 15.08 / 69.57 / 2.49 / 2.22 / 0 / 0.27 / 0.33 / 0 / -3.54 / -3.74
123 / 4-tert-Butylphenol / 98-54-4 / 15.01 / 66.81 / 2.23 / 2.61 / 0 / 0.58 / 0.26 / 0 / -3.61 / -3.4
124 / 2,4'-Dichlorobiphenyl / 34883-43-7 / 14.61 / 44.11 / 3.13 / 2.91 / 0 / 0.51 / 0.26 / 0 / -3.61 / -2.94
125 / 2-Cholor-4-methyl phenol / 6640-27-3 / 10.16 / 49.74 / 2.22 / 2.38 / 0 / 0.56 / 0.25 / 0 / -3.66 / -3.31
126 / 4-Chloro-2-methyl phenol / 1570-64-5 / 10.07 / 49.74 / 2.22 / 2.66 / 0 / 0.72 / 0.26 / 0 / -3.67 / -3.65
127 / Phenolphthalin / 81-90-3 / 50.62 / 110.57 / 3.73 / 3.46 / 0 / 0.46 / 0.31 / 0 / -3.67 / -2.06
128 / 7-Hydroxyflavanone / 6515-36-2 / 29.39 / 92.45 / 3.33 / 3.17 / 0 / 0.43 / 0.27 / 1 / -3.73 / -3.25
129 / 3-Ethylphenol / 620-17-7 / 8.75 / 53.10 / 1.90 / 2.29 / 0 / 0.36 / 0.26 / 0 / -3.87 / -4.5
130 / Rutin / 153-18-4 / 154.65 / 263.06 / 4.48 / 3.55 / 0.008 / 0.45 / 0.33 / 1 / -4.09 / 0.87*
131 / 4-Ethylphenol / 123-07-9 / 8.62 / 53.10 / 1.67 / 2.40 / 0 / 0.48 / 0.24 / 0 / -4.17 / -4.71
132 / 4-Cresol / 106-44-5 / 6.66 / 43.25 / 1.20 / 2.30 / 0 / 0.39 / 0.19 / 0 / -4.5 / -5.71
*Outlier.
Table SI2 The detailed information of compounds in Kuiper’s data (Prediction set I) and the predicted values from model M3.
ID / Name / CAS number / TIE / TIC1 / ATS4m / EEig02d / JGI10 / E1s / Dv / nArOR / Exp. LogRBA / Pred. LogRBAK1 / 2,2',3,3',4',5,5'-heptachloro-4-biphenylol / 158076-64-3 / 55.48 / 58.74 / 4.46 / 3.54 / 0 / 0.69 / 0.33 / 0 / -1.5 / -2.18
K2 / 2,2',3,3',4',5-hexachloro-4-biphenylol / 158076-62-1 / 47.19 / 61.51 / 4.28 / 3.49 / 0 / 0.69 / 0.31 / 0 / -1.65 / -1.92
K3 / 2,2',3',4,4',5,5'-heptachloro-3-biphenylol / -- / 55.78 / 58.74 / 4.44 / 3.54 / 0 / 0.71 / 0.33 / 0 / -1.55 / -2.2
K4 / 2,2',3,4',5,5'-heptachloro-4-biphenylol / 145413-90-7 / 46.49 / 61.51 / 4.28 / 3.38 / 0 / 0.64 / 0.31 / 0 / -1.5 / -1.82
K5 / 2,2',3,4',5,5'-hexachloro-4-biphenylol / -- / 46.49 / 61.51 / 4.28 / 3.38 / 0 / 0.64 / 0.31 / 0 / -2.02 / -1.82
K6 / 2,2',3',4',5'-pentachloro-4-biphenylol / -- / 38.80 / 62.82 / 4.19 / 3.21 / 0 / 0.65 / 0.30 / 0 / -1.5 / -1.21
K7 / 2,2',3',4',6'-pentachloro-4-biphenylol / 150304-10-2 / 39.11 / 62.82 / 4.35 / 3.19 / 0 / 0.58 / 0.29 / 0 / -1.01 / -0.86
K8 / 2,2',3',5',6'-pentachloro-4-biphenylol / -- / 39.33 / 62.82 / 4.28 / 3.13 / 0 / 0.48 / 0.30 / 0 / -1.55 / -1.4
K9 / 2,2',4',6'-tetrachloro-4-biphenylol / 150304-08-8 / 31.62 / 62.82 / 4.28 / 3.08 / 0 / 0.50 / 0.27 / 0 / -1.01 / -0.54
K10 / 2',3,3',4',5'-pentachloro-4-biphenylol / -- / 38.55 / 62.82 / 4.08 / 3.21 / 0 / 0.77 / 0.31 / 0 / -1.46 / -1.27
K11 / 2,3,3',4',5-pentachloro-4-biphenylol / 152969-11-4 / 38.84 / 62.82 / 4.00 / 3.31 / 0 / 0.75 / 0.31 / 0 / -2.02 / -1.7
K12 / 2',3,3',4',5-pentachloro-4-biphenylol / 149589-55-9 / 38.66 / 62.82 / 4.08 / 3.38 / 0 / 0.76 / 0.31 / 0 / -2.51 / -1.62
K13 / 2',3,3',4',6'-pentachloro-4-biphenylol / -- / 38.82 / 62.82 / 4.26 / 3.20 / 0 / 0.70 / 0.30 / 0 / -1.39 / -0.83
K14 / 2',3,3',5',6'-pentachloro-4-biphenylol / -- / 39.02 / 62.82 / 4.18 / 3.19 / 0 / 0.57 / 0.31 / 0 / -1.72 / -1.57
K15 / 2',3,4',6'-tetrachloro-4-biphenylol / -- / 31.42 / 62.82 / 4.18 / 3.17 / 0 / 0.60 / 0.28 / 0 / -1.24 / -0.8
K16 / 2,4,6-trichloro-4'-biphenylol / 14962-28-8 / 25.34 / 61.51 / 4.08 / 2.80 / 0 / 0.54 / 0.26 / 0 / -0.11 / -0.01
K17 / 5-androstenediol / 521-17-5 / 40.80 / 130.65 / 3.59 / 3.62 / 0 / 0.68 / 0.31 / 0 / -0.49 / -1.06
K18 / 16a-bromoestradiol / 54982-79-5 / 38.31 / 141.65 / 3.96 / 3.32 / 0 / 0.79 / 0.32 / 0 / 1.41 / 1.14
K19 / 16-ketoestradiol / 566-75-6 / 43.92 / 141.58 / 3.59 / 3.40 / 0 / 0.86 / 0.28 / 0 / -0.38 / 0.62
K20 / 17-epi-estriol / 50-27-1 / 42.92 / 141.81 / 3.59 / 3.31 / 0 / 0.76 / 0.29 / 0 / 0.98 / 0.48
K21 / 2-OH-estrone / 362-06-1 / 42.84 / 134.27 / 3.56 / 3.40 / 0 / 0.88 / 0.29 / 0 / -0.19 / 0.33
K22 / Raloxifene / 84449-90-1 / 64.38 / 209.35 / 4.19 / 3.07 / 0.005 / 0.42 / 0.31 / 1 / 1.37 / 1.96
K23 / Zearalenone / 17924-92-4 / 73.20 / 153.62 / 3.84 / 3.62 / 0.006 / 0.60 / 0.35 / 0 / 0.37 / -0.93
Table SI3 The detailed information of new compounds in EDKB database (Prediction set II) and the predicted values from model M2 and M3.
ID / Name / CAS number / TIE / TIC1 / ATS4m / EEig02d / JGI10 / E1s / Dv / nArOR / SPH / E1u / RTm+ / X2A / Exp. LogRBA / Pred. LogRBAM2 / M3
1 / 2,2-bis(4-hydroxyphenyl)hexafluoropropane / 1478-61-1 / 93.97 / 92.96 / 4.41 / 4.10 / 0 / 0.27 / 0.31 / 0 / 0.61 / 0.45 / 0.16 / 0.30 / 0 / -- / --
2 / 2,2 bis(4-hydroxy-3-methylphenyl)propane / 79-97-0 / 36.49 / 114.09 / 3.25 / 3.00 / 0 / 0.57 / 0.30 / 0 / 0.59 / 0.48 / 0.08 / 0.29 / -0.6 / -1.62 / -1.26
3 / bisphenol-A bis(chloroformate) / 2024-88-6 / 44.12 / 115.24 / 3.76 / 3.84 / 0.007 / 0.97 / 0.37 / 0 / 0.73 / 0.41 / 0.27 / 0.31 / -1.64 / -2.2 / -1.23
4 / 4,4'-isopropylidenediphenol dimethacrylate / 3253-39-2 / 68.54 / 161.26 / 3.66 / 3.69 / 0.007 / 0.41 / 0.35 / 0 / 0.82 / 0.50 / 0.05 / 0.30 / -2.82 / -1.04 / -1.66
5 / 3,3 bis(4-hydroxyphenyl)pentane / EDKB450 / 35.15 / 112.91 / 3.42 / 2.68 / 0 / 0.56 / 0.28 / 0 / 0.41 / 0.37 / 0.10 / 0.28 / -0.74 / 0.1 / 0.01
6 / bisphenol-A ethoxylate diacrylate / EDKB568 / 83.01 / 194.47 / 3.82 / 3.68 / 0.008 / 0.49 / 0.33 / 2 / 0.91 / 0.46 / 0.06 / 0.31 / -3.3 / -1.61 / -2.44
7 / 1,1 bis(4-hydroxyphenyl)ethane / EDKB571 / 23.29 / 83.21 / 2.87 / 2.68 / 0 / 0.72 / 0.29 / 0 / 0.56 / 0.50 / 0.10 / 0.30 / -3.05 / -2.52 / -1.63
8 / 1,1 bis(4-hydroxyphenyl)propane / EDKB572 / 26.38 / 94.96 / 3.08 / 2.68 / 0 / 0.71 / 0.29 / 0 / 0.60 / 0.47 / 0.10 / 0.30 / -0.82 / -1.54 / -0.86
9 / 4,4 bis(4-hydroxyphenyl)heptane / EDKB573 / 42.28 / 127.83 / 3.60 / 2.68 / 0 / 0.54 / 0.29 / 0 / 0.31 / 0.33 / 0.10 / 0.29 / -0.82 / 0.44 / 0.65
10 / 2,2 bis(4-hydroxyphenyl)propanol / EDKB575 / 36.70 / 102.61 / 3.30 / 2.68 / 0 / 0.60 / 0.32 / 0 / 0.60 / 0.45 / 0.10 / 0.29 / -2.12 / -0.7 / -1.12
Table SI4 The 124 common chemicals between METI and EDKB databases and the experimental and predicted assignments using different models.
No / MolID / Name / GATS6p / EEig02x / P2m / B08[C-O] / Exp. assignment / Pred. assignmentEDKB / METI / M2 / M3 / M4
1 / 50-02-2 / Dexamethasone / 1.01 / 4.92 / 0.13 / 1 / I / I / A / A / I
2 / 50-22-6 / Corticosterone / 1.02 / 4.58 / 0.13 / 1 / I / I / A / A / I
3 / 50-27-1 / Estriol / 1.30 / 4.35 / 0.13 / 1 / A / A / A / A / A
4 / 50-28-2 / 17b-Estradiol (E2) / 1.32 / 4.34 / 0.14 / 1 / A / A / A / A / A
5 / 53-16-7 / Estrone / 1.32 / 4.35 / 0.14 / 1 / A / A / A / A / A
6 / 53-45-2 / 3-Deoxy-estrone / 1.36 / 4.32 / 0.17 / 1 / A / A / A / A / A
7 / 56-53-1 / Diethylstilbestrol (DES) / 0.96 / 4.01 / 0.10 / 1 / A / A / A / A / A
8 / 57-63-6 / Ethynylestradiol / 1.16 / 4.38 / 0.12 / 1 / A / A / A / A / A
9 / 57-83-0 / 'Progesterone / 1.05 / 4.58 / 0.13 / 1 / I / I / A / A / I
10 / 57-91-0 / 17a-Estradiol / 1.32 / 4.34 / 0.14 / 1 / A / A / A / A / A
11 / 58-08-2 / Caffeine / 2.85 / 3.90 / 0.40 / 0 / I / I / I / I / I
12 / 58-22-0 / Testosterone / 1.16 / 4.55 / 0.14 / 1 / I / I / A / A / I
13 / 58-72-0 / Triphenylethylene / 0 / 3.87 / 0.30 / 0 / A / A / A / A / I
14 / 58-89-9 / Lindane (gama-HCH) / 0 / 3.30 / 0.39 / 0 / I / I / A / I / I
15 / 60-82-2 / Phloretin / 0.89 / 4.01 / 0.09 / 1 / A / A / A / A / A
16 / 63-25-2 / Carbaryl / 1.55 / 3.71 / 0.27 / 0 / I / I / I / A / I
17 / 68-23-5 / Norethynodrel / 1.16 / 4.38 / 0.13 / 1 / A / A / A / A / A
18 / 72-33-3 / Mestranol / 1.10 / 4.39 / 0.11 / 1 / A / A / A / A / A
19 / 72-54-8 / 'p,p'-DDD / 1.37 / 3.93 / 0.30 / 0 / I / I / A / A / I
20 / 72-55-9 / p,p'-DDE / 1.37 / 3.93 / 0.29 / 0 / I / I / A / A / I
21 / 77-40-7 / Bisphenol B / 1.79 / 3.93 / 0.20 / 1 / A / A / A / A / A
22 / 80-05-7 / Bisphenol A / 1.94 / 3.93 / 0.19 / 1 / A / A / A / A / A
23 / 80-09-1 / 4,4'-Sulfonyldiphenol / 0.23 / 3.93 / 0.21 / 1 / A / A / I / I / A
24 / 80-46-6 / 4-tert-Amylphenol / 4.50 / 3.77 / 0.13 / 0 / A / A / I / A / A
25 / 84-16-2 / Hexestrol / 0.96 / 4.01 / 0.12 / 1 / A / A / A / A / A
26 / 84-17-3 / Dienestrol / 0.96 / 4.04 / 0.11 / 1 / A / A / A / A / A
27 / 84-66-2 / Diethyl phthalate / 0.83 / 3.69 / 0.26 / 0 / I / I / I / I / I
28 / 90-00-6 / 2-Ethylphenol / 0 / 2.92 / 0.33 / 0 / I / I / A / I / I
29 / 90-43-7 / 2-Hydroxy biphenyl / 1.30 / 3.65 / 0.22 / 0 / I / I / A / A / I
30 / 92-69-3 / 4-Hydroxybiphenyl / 2.17 / 3.74 / 0.12 / 1 / A / A / I / I / A
31 / 93-76-5 / 2,4,5-Trichlorophenoxyacetic Acid / 1.83 / 3.69 / 0.25 / 0 / I / I / I / I / I
32 / 94-13-3 / n-Propyl 4-hydroxybenzoate / 0 / 3.66 / 0.11 / 1 / A / A / I / A / A
33 / 94-18-8 / Benzyl 4-hydroxybenzoate / 0.46 / 3.89 / 0.13 / 1 / A / A / A / A / A
34 / 94-26-8 / n-Butyl 4-hydroxybenzoate / 0.31 / 3.66 / 0.10 / 1 / A / A / I / A / A
35 / 94-75-7 / 2,4-D (2,4-dichlorophenoxyacetic acid) / 2.06 / 3.57 / 0.20 / 0 / I / I / I / I / I
36 / 95-57-8 / 2-Chlorophenol / 0 / 2.88 / 0.29 / 0 / I / I / A / I / I
37 / 98-54-4 / 4-tert-Butylphenol / 5.50 / 3.75 / 0.15 / 0 / A / A / I / I / A
38 / 99-71-8 / 4-sec-Butylphenol / 3.67 / 3.57 / 0.14 / 0 / A / A / I / I / A
39 / 101-61-1 / 4,4'-Methylenebis(N,N-dimethylaniline) / 0.72 / 4.07 / 0.10 / 0 / I / I / A / A / I
40 / 101-77-9 / 4,4'-Methylenedianiline / 0.81 / 3.93 / 0.09 / 0 / I / I / I / I / I
41 / 101-80-4 / 4-Aminophenyl ether / 0.42 / 3.93 / 0.09 / 0 / I / I / I / I / I
42 / 103-16-2 / 4-(Benzyloxyl)phenol / 0.37 / 3.88 / 0.07 / 1 / A / A / I / I / A
43 / 103-23-1 / Di(2-Ethylhexyl) adipate / 1.42 / 3.67 / 0.03 / 1 / I / I / I / I / A
44 / 104-43-8 / 4-Dodecylphenol / 0.73 / 3.43 / 0.02 / 1 / A / A / A / A / A
45 / 104-51-8 / n-Butylbenzene / 0 / 2.95 / 0.09 / 0 / I / I / A / I / I
46 / 108-95-2 / Phenol / 0 / 2.86 / 0.32 / 0 / I / I / A / I / I
47 / 118-82-1 / 4,4'-Methylenebis(2,6-di-t-butylphenol) / 0.33 / 4.68 / 0.18 / 1 / I / I / I / A / I
48 / 126-00-1 / Diphenolic acid / 1.54 / 3.93 / 0.37 / 1 / A / A / A / A / A
49 / 131-11-3 / Dimethyl phthalate / 1.52 / 3.68 / 0.38 / 0 / I / I / I / I / I
50 / 131-53-3 / 2,2'-Dihydroxy-4-methoxy-benzophenone / 0.85 / 4.11 / 0.20 / 1 / I / I / A / A / I
51 / 131-56-6 / 2,4-Hydroxybenzophenone / 0.77 / 3.96 / 0.19 / 1 / A / A / I / A / A
52 / 140-66-9 / 4-t-Octylphenol / 2.25 / 4.03 / 0.10 / 1 / A / A / I / A / A
53 / 143-50-0 / Kepone / 8.71 / 4.77 / 0.35 / 0 / A / A / A / A / A
54 / 218-01-9 / Chrysene / 0 / 4.30 / 0.17 / 0 / I / I / A / A / I
55 / 362-05-0 / 2-OH-Estradiol / 1.43 / 4.41 / 0.14 / 1 / A / A / A / A / A
56 / 446-72-0 / Genistein / 0.99 / 4.18 / 0.12 / 1 / A / A / A / A / A
57 / 479-13-0 / Coumestrol / 0.84 / 4.25 / 0.17 / 1 / A / A / A / A / A
58 / 480-16-0 / Morin / 0.92 / 4.33 / 0.21 / 1 / A / A / A / A / A
59 / 480-40-0 / Chrysin / 0.84 / 4.15 / 0.21 / 1 / I / I / I / A / I
60 / 480-41-1 / Naringenin / 0.80 / 4.11 / 0.18 / 1 / A / A / A / A / A
61 / 481-30-1 / Epitestesterone / 1.16 / 4.55 / 0.14 / 1 / I / I / A / A / I
62 / 485-63-2 / 3',4',7-Trihydroxy isoflavone / 0.80 / 4.23 / 0.10 / 1 / A / A / A / A / A
63 / 485-72-3 / Formononetin / 0.87 / 4.13 / 0.08 / 1 / A / A / A / A / A
64 / 486-66-8 / Daidzein / 0.89 / 4.13 / 0.10 / 1 / A / A / A / A / A
65 / 487-26-3 / Flavanone / 0.70 / 4.01 / 0.19 / 0 / I / I / I / I / I
66 / 491-67-8 / Baicalein / 0.84 / 4.20 / 0.19 / 1 / A / A / A / A / A
67 / 491-80-5 / Biochanin A / 0.97 / 4.19 / 0.10 / 1 / A / A / A / A / A
68 / 500-38-9 / Nordihydroguaiaretic acid / 0.88 / 4.21 / 0.06 / 1 / A / A / A / A / A
69 / 520-18-3 / Kaempferol / 0.89 / 4.24 / 0.20 / 1 / A / A / A / A / A
70 / 520-36-5 / Apigenin / 0.80 / 4.18 / 0.18 / 1 / A / A / A / A / A
71 / 521-18-6 / Dihydrotestosterone / 1.16 / 4.51 / 0.13 / 1 / A / A / A / A / A
72 / 525-82-6 / Flavone / 0.70 / 4.07 / 0.19 / 0 / I / I / I / I / I
73 / 528-48-3 / Fisetin / 0.91 / 4.25 / 0.22 / 1 / A / A / A / A / A
74 / 529-44-2 / Myricetin / 0.94 / 4.39 / 0.21 / 1 / A / A / I / A / A
75 / 571-20-0 / 3-b-Androstanediol / 1.16 / 4.50 / 0.13 / 1 / A / A / A / A / A
76 / 571-22-2 / 17b-Hydroxyetiocholan-3-one / 1.16 / 4.51 / 0.15 / 1 / I / I / A / A / I
77 / 599-64-4 / p-Cumyl phenol / 2.18 / 3.88 / 0.19 / 1 / A / A / A / A / A
78 / 603-45-2 / Aurin / 0.81 / 3.93 / 0.47 / 1 / A / A / A / A / A
79 / 611-99-4 / 4,4'-Dihydoxy-benzophenone / 0.51 / 3.93 / 0.13 / 1 / A / A / A / A / A
80 / 620-92-8 / Bis(4-hydroxyphenyl)methane / 0.81 / 3.93 / 0.09 / 1 / A / A / I / A / A
81 / 835-11-0 / 2,2'-Dihydroxy-benzophenone / 0.95 / 4.05 / 0.24 / 0 / I / I / I / A / I
82 / 961-29-5 / 2',4,4'-Trihydroxychalcone / 0.89 / 4.04 / 0.11 / 1 / A / A / A / A / A
83 / 1229-24-9 / 6a-OH-Estradiol / 1.56 / 4.40 / 0.17 / 1 / A / A / A / A / A
84 / 1563-66-2 / Carbofuran / 1.41 / 3.99 / 0.31 / 0 / I / I / I / I / I
85 / 1675-54-3 / 2, 2'-bis(4-(2, 3-epoxypropoxy)phenyl)Propane / 1.374 / 3.977 / 0.143 / 1 / I / I / A / A / I
86 / 1912-24-9 / Atrazine / 1.16 / 3.46 / 0.39 / 0 / I / I / I / A / I
87 / 2385-85-5 / Mirex / 0 / 4.77 / 0.32 / 0 / I / I / A / I / I
88 / 2657-25-2 / 4'-Hydroxychalcone / 0.97 / 3.93 / 0.10 / 1 / A / A / A / A / A
89 / 4250-77-5 / 6-Hydroxyflavanone / 0.73 / 4.03 / 0.16 / 1 / A / A / A / A / A
90 / 5153-25-3 / 2-Ethylhexyl-4-hydroxybenzoate / 0.64 / 3.67 / 0.07 / 1 / A / A / A / A / A
91 / 5975-78-0 / Zearalanone / 0.76 / 3.71 / 0.27 / 1 / A / A / A / A / A
92 / 5976-61-4 / 4-OH-Estradiol / 1.30 / 4.47 / 0.14 / 1 / A / A / A / A / A
93 / 6665-83-4 / 6-Hydroxyflavone / 0.73 / 4.10 / 0.16 / 1 / A / A / A / A / A
94 / 6665-86-7 / 7-Hydroxyflavone / 0.85 / 4.10 / 0.20 / 1 / I / I / I / I / I
95 / 10540-29-1 / Tamoxifen / 0.65 / 4.00 / 0.26 / 1 / A / A / A / A / A
96 / 15972-60-8 / Alachlor / 1.31 / 3.77 / 0.29 / 0 / I / I / A / A / I
97 / 20426-12-4 / 4-Hydroxychalcone / 1.05 / 4.01 / 0.09 / 1 / A / A / A / A / A
98 / 28034-99-3 / 4-Chloro-4'-biphenylol / 1.66 / 3.84 / 0.07 / 1 / A / A / A / A / A
99 / 36455-72-8 / Zearalenol / 0.76 / 3.71 / 0.29 / 1 / A / A / A / A / A
100 / 42422-68-4 / b-Zearalanol / 0.76 / 3.71 / 0.27 / 1 / A / A / A / A / A
101 / 50471-44-8 / Vinclozolin / 2.18 / 4.18 / 0.22 / 0 / I / I / A / A / I
102 / 54760-75-7 / 4,4'-Diaminostilbene / 0.71 / 3.98 / 0.06 / 0 / I / I / A / A / I
103 / 68047-06-3 / 4-OH-Tamoxifen / 0.66 / 4 / 0.29 / 1 / A / A / A / A / A
104 / 71030-11-0 / b-Zearalenol / 0.76 / 3.71 / 0.26 / 1 / A / A / A / A / A
105* / 72-43-5 / p,p'-Methoxychlor / 1.01 / 3.96 / 0.36 / 1 / I / A / A / A / A
106* / 85-68-7 / Butylbenzylphthalate / 0.93 / 3.90 / 0.33 / 1 / I / A / A / A / A
107* / 117-81-7 / Bis(2-ethylhexyl)phthalate / 1.16 / 3.72 / 0.32 / 1 / I / A / A / A / A
108* / 6554-98-9 / Trans-4-hydroxystilbene / 0.68 / 3.90 / 0.07 / 1 / I / A / A / A / A
109* / 28553-12-0 / Diisononylphthalate / 1.12 / 3.69 / 0.18 / 1 / I / A / A / A / A
110* / 59-50-7 / 4-Chloro-3-methylphenol / 0 / 3.43 / 0.25 / 0 / A / I / I / I / I
111* / 89-72-5 / 2-sec-Butylphenol / 0 / 3.21 / 0.24 / 0 / A / I / I / I / I
112* / 106-44-5 / 4-Cresol / 0 / 3.35 / 0.20 / 0 / A / I / I / I / I
113* / 580-51-8 / 3-Phenylphenol / 2.17 / 3.72 / 0.18 / 0 / A / I / I / I / I
114* / 620-17-7 / 3-Ethylphenol / 0 / 3.29 / 0.25 / 0 / A / I / I / I / I
115* / 1570-64-5 / 4-Chloro-2-methyl phenol / 0 / 3.43 / 0.20 / 0 / A / I / I / I / I
116* / 115-29-7 / Endosulfan / 2.00 / 4.00 / 0.25 / 0 / I / A / I / I / I
117* / 81-90-3 / Phenolphthalin / 1.04 / 4.10 / 0.40 / 1 / A / I / A / A / A
118* / 143-74-8 / Phenol red / 0.76 / 4.55 / 0.42 / 1 / A / I / A / A / A
119* / 53-19-0 / o,p'-DDD / 1.37 / 3.97 / 0.29 / 0 / I / A / A / A / I
120* / 94-25-7 / 4-Amino butylbenzoate / 0.44 / 3.66 / 0.11 / 0 / I / A / A / A / I
121* / 3424-82-6 / o,p'-DDE / 1.37 / 3.98 / 0.36 / 0 / I / A / A / A / I
122* / 84-69-5 / di-i-Butyl phthalate (DIBP) / 0.59 / 3.70 / 0.22 / 1 / I / A / I / A / A
123* / 123-07-9 / 4-Ethylphenol / 4.50 / 3.41 / 0.14 / 0 / A / I / I / I / A
124* / 6640-27-3 / 2-Cholor-4-methyl phenol / 0 / 3.43 / 0.27 / 0 / A / I / A / I / I
* Inconsistent compounds between METI and EDKB database.