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Table 3 Experimental and predicted toxicity values to daphnia 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 1.68 1.88 In 2.88 In 1.04 In 2.69 In 5.36 In 171 In 1.60 In
81–15-2 Musk xylene 0.15 45.7 In 2.41 In 1.38 In 6.71 Out 6.90 In 0.55 InIn NA  
75–09-2 Dichloromethane 27.0 146.0 In 59.06 In NA   81.92 In 148 InIn 115 In 51.00 In
50–00-0 Formaldehyde 29.0 12.0 In NA   NA   NA   2610 In 8090 In NA  
77–47-4 Hexachlorocyclopentadiene 0.039 0.21 In 1.04 In 0.11 Out 0.07 Out 0.11 Out NA   NA  
25,637–99-4 Hexabromocyclododecane 0.0032 0.0035 Out 0.16 In 0.01 Out 0.43 Out 0.17 Out −84.0 Out 0.00 Out
91–20-3 Naphthalene 1.96 5.94 In 8.14 In 3.26 Out 0.24 In 11.5 In 99.0 AD 3.90 In
1763-23-1 Heptadecafluorooctanesulfonic acid 37.04 16.9 In NA   18.20 Out 12.01 Out 63,800 In 29,900 In NA  
307–35-7 Perfluoro-1-octanesulfonyl fluoride 100 0.0051 Out NA   19.98 In 2.51 Out NA   NA   NA  
2795-39-3 Potassium perufluorooctane sulfonate 27.0 16.9 In NA   19.98 In NA   12,000 In 17,500 In NA  
25,154–52-3 Nonylphenol 0.14 0.168 In 0.55 In 0.32 In 3.88 Out 3.58 In 0.57 In 0.12 In
9016-45-9 NP-poly(ethyleneoxy)ethanol 0.15 0.211 Out 2.58 In 3.15 In 1.03 Out 12.70 Out 21.80 Out 0.09 Out
67–66-3 Chloroform 29.0 143 In 77.40 In NA   17.07 Out 198 In 110 In 63 Out
79–01-6 Trichloroethylene 43.0 7.91 In 36.10 In 11.08 Out 5.27 Out 8.51 In 12.80 In 10 In
127–18-4 Tetrachloroethylene 18.2 3.68 In 9.86 In 4.13 Out 21.92 In 20.5 In 21.7 In 4.6 In
75–07-0 Acetaldehyde 12,418 32.6   829 In 583 In 117 Out 126 Out − 451 Out NA  
732–26-3 2,4,6-Tri-tert-butylphenol 0.072 0.108 In 0.0936 In 0.806 In 19.23 Out 3.16 Out −3.32 Out 0.16 In
68,937–41-7 Isopropylphenyl phosphate 1.5 0.0044 Out 0.0115 In 0.00074 Out 0.0002 Out 1.41 In 2.91 In NA  
50–32-8 Benzo[def]chrysene 0.25 0.0016 Out 0.2 In 0.225 In 0.1512 Out NA   NA   NA  
120–12-7 Anthracene 0.0356 0.809 In 0.7 In 1.21 In 0.1007 In 0.173 Out 0.055 NA 0.8 In
56–55-3 Benz[a]anthracene 0.14 0.101 Out 0.28 In 0.359 In 0.1239 Out 0.25 Out NA   0.0074 Out
53–70-3 Dibenz[a,h]anthracene 0.000551 0.0044 Out 0.11 In 0.138 In 0.0768 Out 0.198 Out NA   0.012 Out
106–46-7 1,4-Dichlorobenzene 2.2 5.45 In 4.16 In 3.07 In 5.9 In 6.83 In 303 In 3.8 In
608–93-5 Pentachlorobenzene 0.18 0.203 Out 0.65 In 0.641 In 0.7177 Out 108 In 53.9 In 0.27 In
71–43-2 Benzene 10 36.9 In 49.1 In 7.65 Out 19.34 Out 181 In 2.26E7 In 16 In
108–88-3 Toluene 3.78 14.8 In 25 In 5.44 In 15.79 Out 185 In 56.8 In 4.5 In
115–96-8 Tris(2-chloroethyl) phosphate 170 135 In 0.0403 In 0.0857 In 0.0004 Out 104 Out 113 Out NA  
117–81-7 Bis(2-ethylhexyl) phthalate 0.37 0.01 Out 0.99 In 7.06 Out 0.0299 Out 0.0363 In 0.0696 In 0.027 Out
84–74-2 Dibutyl phthalate 0.5 1.75 In 6.61 In 17.5 In 1.742 In 6.38 In 73.6 In 3 In
85–68-7 Benzyl butyl phthalate 0.74 1.4 In 3.17 In 9.92 In 0.0767 Out 2.84 In 4.96 In 2.5 In
84–69-5 Diisobutyl phthalate 3 2.17 In 6.44 In 26.2 In 0.1047 Out 0.0204 Out −0.0906 Out 3.7 In
78–87-5 1,2-dichloropropane 55.9 32.2 In 50.1 In 13.1 Out 150.2 In 15.8 Out NA   14 In
75–35-4 1,1-Dichloroethylene 37 12 In 10.3 In 15.2 Out 19.49 In 75 In 59 In 15 In
121–14-2 2,4-Dinitrotoluene 34.9 31.8 In 4.06 In 8.04 In 7.82 Out 7.92 In 30.8 In 0.27 In
95–53-4 o-Toluidine 0.52 23.3 In 1.49 In 6.82 In 6.48 Out 9.13 Out 11.8 Out NA  
335–67-1 Pentadecafluorooctanoic acid 202 7.44 In 10.3 In 37.2 In 1.14 Out 1.01E6 Out 1.02E6 Out NA  
87–86-5 Pentachlorophenol 0.73 0.711 In 0.19 In 0.769 Out 1.29 In 0.748 Out 0.886 Out 0.61 In