Table 6 Experimental and predicted toxicity results to fish for the 37 PCCs
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 | Â | 177,032 | In | NA | Â | 111 | In | 299 | In | NA | Â |
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 | Â | 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 |