Table S3 Observed and Calculated Log CBR Values for Organic Compounds

Table S3 Observed and calculated log CBR values for organic compounds log log log log log No. CAS Chemical MOA CBRobs Kow 1/LC50 BCF CBRcal 1 000079-34-5 Tetrachloroethane 1 0.38 2.39 0.84 1.24 0.40 2 000095-50-1 1,2-dichlorobenzene 1 0.57 3.43 1.47 1.93 0.46 3 000120-82-1 1,2,4-Trichlorobenzene 1 0.35 4.02 1.89 2.32 0.43 4 000118-96-7 2,4,6-trinitrotoluene 3 -1.69 1.60 5 035572-78-2 2-amino-4,6-dinitrotoluene 3 -0.56 1.84 6 000108-95-2 Phenol 2 0.15 1.46 0.68 0.63 -0.05 7 000104-40-5 4-nonylphenol 2 -0.34 5.76 3.20 2.09 -1.11 8 000104-43-8 4-dodecylphenol 2 -0.56 7.91 9 00095-57-8 2-chlorophenol 2 0.16 2.15 1.03 1.09 0.06 10 000108-43-0 3-chlorophenol 2 0.47 2.50 1.30 1.32 0.02 11 000106-48-9 4-chlorophenol 2 0.27 2.39 1.37 1.24 -0.13 12 000576-24-9 2,3-dichlorophenol 2 0.31 2.84 13 000120-83-2 2,4-dichlorophenol 2 0.22 3.06 1.59 1.69 0.10 14 000583-78-8 2,5-dichlorophenol 2 -0.17 3.06 1.58 1.69 0.11 15 000591-35-5 3,5-dichlorophenol 2 -0.04 3.62 1.78 2.06 0.28 16 000933-78-8 2,3,5-trichlorophenol 2 -1.52 3.84 1.92 2.20 0.28 17 000095-95-4 2,4,5-trichlorophenol 2 -0.44 3.72 2.30 2.12 -0.18 18 000088-06-2 2,4,6-trichlorophenol 2 -0.08 3.69 1.94 2.10 0.16 19 000058-90-2 2,3,4,6-tetrachlorophenol 2 -0.45 4.45 2.49 2.60 0.11 20 000087-86-5 Pentachlorophenol 2 -0.51 5.12 3.11 3.05 -0.06 21 000100-02-7 4-nitrophenol 3 0.03 1.91 0.89 0.93 0.04 22 000051-28-5 2,4-dinitrophenol 3 -0.21 1.67 1.14 0.77 -0.37 23 000085-01-8 Phenanthrene 4 0.23 4.46 2.10 3.27 1.17 24 000052-68-6 Tricholofon 4 -3.00 0.51 25 013071-79-9 Terbufos 4 -3.13 4.48 4.34 2.62 -1.72 26 000058-89-9 Lindane 4 -0.85 3.72 27 000319-84-6 alpha-hexachlorocyclohexane 1 -0.99 3.72 28 008001-35-2 Toxaphene 4 -2.24 5.90 29 000136-85-6 5-Methylbenzotriazole 4 -1.57 1.71 Hexahydro-1,3,5-trinitro-1,3,5- 30 000121-82-4 4 -1.36 0.87 triazine 31 052645-53-1 Permethrin 4 -2.98 6.50 4.39 2.70 -1.69 32 000072-20-8 Endrin 4 -2.47 5.40 33 025155-30-0 Dodecylbenzene Sulfonate 4 -0.58 1.96 MOA: mode of toxic action. 1: baseline compound; 2: less inert compound; 3: reactive compound; 4: specifically acting compound. log CBRobs is the observed log CBR value; log 1/LC50 is the observed log 1/LC50 value; log Kow and log BCF are calculated by EPI Suite software; log CBRcal is calculated from log 1/LC50 and log BCF.