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Table 6 Experimental and predicted toxicity results to fish for the 37 PCCs

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

CAS No. Chemical name Exp. ECOSAR T.E.S.T. Danish Q.D. VEGA Read Across Trend Analysis KATE
LC50 LC50 AD LC50 AD LC50 AD LC50 AD LC50 AD LC50 AD LC50 AD
120–82-1 1,2,4-Trichlorobenzene 0.7 2.77 In 1.84 In 1.45 In 2.67 In 15.3 In 244 In 2.4 In
81–15-2 Musk xylene 0.2 6.12 In 0.07 In 1.03 In 10.1 In 1.5 In 32 In NA  
75–09-2 Dichloromethane 330 273 In 317 In NA   251 In 2770 In 329   85 In
50–00-0 Formaldehyde 23.9 11.2 In NA   NA   122 In 26 In 141 In NA  
77–47-4 Hexachlorocyclopentadiene 0.007 0.217 In 0.33 In 0.25 Out 0.0227 In 0.164 Out NA   NA  
25,637–99-4 Hexabromocyclododecane 0.0025 0.0037 Out 0.045 In 0.0013 Out 0.0135 Out 575 Out 411 In 0.0039 Out
91–20-3 Naphthalene 0.96 9.39 In 7.27 In 5.07 In 3.74 In 48 In 901 In 6.8 In
1763-23-1 Heptadecafluorooctanesulfonic acid 68 23.7 In 0.57 In 177,032 In 1.79 Out 47.1 In 237 In 2.6 In
307–35-7 Perfluoro-1-octanesulfonyl fluoride 4.7 0.045 Out 0.24 In 177,032 In 0.5612 Out NA   NA   NA  
2795-39-3 Potassium perufluorooctane sulfonate 9.5 23.7 In NA   177,032 In NA   111 In 299 In NA  
25,154–52-3 Nonylphenol 0.128 0.068 In 0.63 In 0.11 Out 0.5702 In 20.4 In 51.3 In 0.11 In
9016-45-9 Nonylphenoxypoly(ethyleneoxy)ethanol 5 0.274 Out 0.72 In 0.417 In 0.592 Out 22.4 In 4.1 In 0.35 Out
67–66-3 Chloroform 121 2464 In 72.24 In NA   100.1 In 672 In 319 In 53 In
79–01-6 Trichloroethylene 44.52 9.48 In 30.49 In 9.95 Out 31.25 In 18.3 In 20.3 In 20 In
1163-19-5 Decabromodiphenyl oxide 0.183 6.6E-7 Out 6.4E-4 In 0.0004 Out 0.7998 Out 0.689 Out NA   2.0E-6 Out
127–18-4 Tetrachloroethylene 8.4 4.27 In 15.65 In 2.86 Out 11.3 In 18.3 In 20.3 In 11 In
75–07-0 Acetaldehyde 30.8 29 In 36.99 In 134 Out 126.79 In 41.1 In 169 In NA  
732–26-3 2,4,6-tri-tert-butylphenol 0.048 0.034 In 0.21 In 0.053 Out 0.8443 In 40.9 In 233 In NA  
68,937–41-7 Isopropylphenyl phosphate 10.8 0.0045 Out 0.0184 In 0.0017 Out 3.75 no 84.2 In 89.8 In 0.0011 Out
120–12-7 Anthracene 2.78 1.15 In 0.6 In 1.2 In 1.42 In 4480 In 6880 In 1.6 In
106–46-7 1,4-Dichlorobenzene 1.24 8.52 In 4.19 In 5.51 In 5.41 In 23.3 In 248 In 5.8 In
608–93-5 Pentachlorobenzene 0.31 0.266 Out 0.41 In 0.12 In 0.316 In 22 In 76.7 In 0.38 In
118–74-1 Hexachlorobenzene 0.119 0.0068 Out 0.14 In 0.027 In 0.5434 In 41.8 In 110 In 0.2 In
71–43-2 Benzene 5.3 65.1 In 39.35 In 26.7 Out 30.39 In 77.2 In 270 In 40 In
108–88-3 Toluene 5.5 24.8 In 35.5 In 19.8 In 8.37 In 104 In 152 In 20 In
115–96-8 Tris(2-chloroethyl) phosphate 66 62.5 In 14.5 In 5.57 Out 2.38 Out 64.3 In 124 In NA  
117–81-7 Bis(2-ethylhexyl) phthalate 0.16 0.0097 Out 0.33 In 0.0027 Out 54.09 In 204 In 173 In 0.011 Out
84–74-2 Dibutyl phthalate 0.48 1.11 In 1.11 In 0.339 In 1.13 In 0.408 In 60.9 In 1.3 In
85–68-7 Benzyl butyl phthalate 0.51 0.911 In 0.47 In 0.123 In 0.5976 In 110 In 116 In 1.1 Out
84–69-5 Diisobutyl phthalate 0.9 1.36 In 4.16 In 0.568 In 1.12 In 3.81 In −28.9 In 1.6 In
78–87-5 1,2-Dichloropropane 133 55.4 In 61.8 In 42.3 Out 45.18 In 71.3 In 284 In 60 In
75–35-4 1,1-Dichloroethylene 107.9 14.8 In 64.1 In 49.1 Out 36.59 In 90.2 In 101 In 67 In
121–14-2 2,4-Dinitrotoluene 31 4.2 In 5.59 In 15.1 In 11.07 In 11 In 50.9 In 0.38 In
95–53-4 o-Toluidine 81.3 75.2 In 64.7 In 42.7 In 47.81 In 25.6 In 144 In 82 In
335–67-1 Pentadecafluorooctanoic acid 157 10.1 In 3.62 In 133,766 In 10.1 Out 1070 Out 1040 Out 1.2 In
87–68-3 Hexachlorobuta-1,3-diene 0.0949 0.171 In 0.56 In 2.6 Out 0.0252 In NA   NA   NA  
87–86-5 Pentachlorophenol 0.25 0.477 In 0.37 In 0.174 In 0.3362 In 20.3 In 10.8 In 0.73 In
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