Table 3 Experimental and predicted toxicity values to daphnia 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 | 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 | Â | 18.20 | Out | 12.01 | Out | 63,800 | In | 29,900 | In | NA | Â |
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 | Â | 19.98 | In | NA | Â | 12,000 | In | 17,500 | In | NA | Â |
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 |