Table 4.
Acute toxicity endpoints of 33 LCMs calculated by ECOSAR.a
| Abbreviation | CASRN | Name | Pimephales promelas | Daphnia magna | Tetrahymena pyriformis | Rattus norvegicus | DTPV | DTPR | MPV | MPR |
|---|---|---|---|---|---|---|---|---|---|---|
| LCM-1 | NA | 1,4-dibutoxy-2,3-difluorobenzene | 1.81 | 3.26 | 1.65 | 499.89 | 0.50 | Negative | 0.31 | Negative |
| LCM-2 | 116020-44-1 | 1-(4-propylcyclohexyl)-4-vinylcyclohexane | 0.18 | 0.72 | 0.33 | 7,577.54 | 0.86 | Positive | N/A | N/A |
| LCM-3 | 97398-80-6 | 1-methoxy-4-(4-propylcyclohexyl)cyclohexane | 2.59 | 1.64 | 0.79 | 2,341.7 | 0.47 | Negative | −0.03 | Negative |
| LCM-4 | 279246-65-0 | 1-(prop-1-enyl)-4-(4-propylcyclohexyl)cyclohexane | 0.22 | 0.62 | 0.21 | 6,480.22 | 0.86 | Positive | N/A | N/A |
| LCM-5 | 174350-05-1 | 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene | 1.1 | 0.43 | 0.51 | 515.38 | 0.41 | Negative | 0.44 | Negative |
| LCM-6 | 64835-63-8 | 4-methyl-4′-pentylbiphenyl | 0.27 | 0.21 | 0.77 | 3,073.79 | 0.85 | Positive | N/A | N/A |
| LCM-7 | 157248-24-3 | 1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene | 0.24 | 0.1 | 0.87 | 266.89 | 0.46 | Negative | 0.46 | Negative |
| LCM-8 | NA | 1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene | 0.26 | 0.12 | 0.71 | 385.01 | 0.43 | Negative | 0.39 | Negative |
| LCM-9 | 650634-92-7 | 4-(4-ethylcyclohexyl)-4'-(trifluoromethoxy)biphenyl | 7.57E-03 | 8.19E-02 | N/A | 5.01 | 0.97 | Positive | 0.31 | Negative |
| LCM-10 | 155041-85-3 | 1-methyl-4-(4-(4-vinylcyclohexyl) cyclohexyl) benzene | 0.17 | 0.18 | 0.17 | 4,437.81 | 1.01 | Positive | N/A | N/A |
| LCM-11 | NA | 1,2,3-trifluoro-4-methoxy-5-(4-(4-propylcyclohexyl) cyclohex yl)benzene | 4.29E-02 | 0.52 | 0.0787 | 455.68 | 0.69 | Positive | 0.73 | Positive |
| LCM-12 | 303186-20-1 | 4-[difluoro(3,4,5-trifluorophenoxy) methyl]-3,5-difluoro-4′-ropylbiphenyl | 2.78E-03 | 0.13 | N/A | 165.2 | N/A | N/A | 0.25 | Negative |
| LCM-13 | 84656-75-7 | 1-methyl-4-(4-(4-propylcyclohexyl) cyclohexyl)benzene | 0.12 | 0.4 | 0.0588 | 2,045.18 | 0.96 | Positive | N/A | N/A |
| LCM-14 | 1690317-23-7 | 4-[difluoro(2-methyl-3,4,5-trifluorophenoxy) methyl]-3,5-difluoro-4′-propylbiphenyl | 1.59E-03 | 0.11 | N/A | 146.41 | N/A | N/A | 0.34 | Negative |
| LCM-15 | 431947-34-1 | 2,3-difluoro-1-methoxy-4-(4-(4-propylcyclohexyl) cyclohexyl)benzene | 6.28E-02 | 0.22 | 0.11 | 442.72 | 0.62 | Positive | 0.29 | Negative |
| LCM-16 | 84540-37-4 | 1-ethyl-4-(4-(4-propylcyclohexyl)phenyl)benzene | 2.09E-02 | 0.14 | 0.0889 | 15.68 | 0.96 | Positive | N/A | N/A |
| LCM-17 | 323178-01-4 | 4-ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl | 1.04E-02 | 9.20E-02 | 0.2 | N/A | 0.56 | Positive | 0.50 | Negative |
| LCM-18 | 123560-48-5 | 1-ethoxy-2,3-difluoro-4-(4-(4-propylcyclohexyl) cyclohexyl)benzene | 2.13E-02 | 0.33 | 0.0768 | 453.46 | 0.57 | Positive | 0.31 | Negative |
| LCM-19 | 95759-44-7 | 4″-ethyl-2′-fluoro-4-propyl-1,1':4′,1″-terphenyl | 8.73E-03 | 4.11E-02 | 0.34 | 282.25 | 0.50 | Positive | 0.22 | Negative |
| LCM-20 | NA | 1-ethoxy-2,3-difluoro-4-(4-(4- (prop-1-enyl)cyclohexyl)cyclohexyl) benzene | 2.71E-02 | 0.11 | 0.0675 | 470 | 0.63 | Positive | 0.30 | Negative |
| LCM-21 | 189750-98-9 | 4-ethoxy-2,3-difluoro-4'-(4-propylcyclohexyl)biphenyl | 2.18E-02 | 8.07E-02 | 0.15 | N/A | 0.57 | Positive | 0.52 | Positive |
| LCM-22 | 473257-14-6 | 2,3-difluoro-1-propoxy-4-(4-(4- propylcyclohexyl)cyclohexyl)benzene | 2.23E-02 | 0.3 | 0.0557 | 485.12 | 0.58 | Positive | 0.16 | Negative |
| LCM-23 | 473257-15-7 | 1-(4-(4-butylcyclohexyl)cyclohexyl)-4-ethoxy-2,3-difluorobenzene | 1.84E-02 | 0.32 | 0.0557 | 479.12 | 0.58 | Positive | 0.15 | Negative |
| LCM-24 | NA | 1-(4-(4-butylcyclohexyl)cyclohex-1-enyl)-4-ethoxy-2,3-difluorobenzene | 2.60E-02 | 0.45 | N/A | 747.4 | 0.67 | Positive | 0.32 | Negative |
| LCM-25 | 825633-75-8 | 4-butyl-4″-ethyl-2′-fluoro-1,1':4′,1″-terphenyl | 5.36E-03 | 3.66E-02 | 0.21 | 175.67 | 0.51 | Positive | 0.24 | Negative |
| LCM-26 | 139195-63-4 | 3,4-difluoro-4'-[4′-ethyl-1,1′- bi(cyclohexyl)-4-yl]biphenyl | 2.04E-03 | 8.93E-02 | 0.0406 | N/A | 0.75 | Positive | 0.36 | Negative |
| LCM-27 | NA | 4-[difluoro(3,4,5-trifluorophenoxy) methyl]-3,5-difluoro-4'-[(5-propyl tetrahydro-2H-pyran)-yl]-biphenyl | 5.17E-04 | 7.85E-02 | N/A | N/A | N/A | N/A | 0.61 | Positive |
| LCM-28 | 524709-77-1 | 4-trifluoromethoxy-3,5-difluoro -2′-fluoro-4"-(4-propylcyclohexyl)-1,1':4′,1″-terphenyl | 2.30E-04 | 2.94E-02 | N/A | N/A | 0.96 | Positive | 0.54 | Positive |
| LCM-29 | 303186-36-9 | 4-[difluoro(3,4,5-trifluorophenoxy) methyl]-3,5-difluoro-2′-fluoro-4″-propyl-1,1':4′,1″-terphenyl | 1.86E-04 | 2.03E-02 | N/A | N/A | N/A | N/A | 0.38 | Negative |
| LCM-30 | 1700444-88-7 | 4-[difluoro(2-methyl-3,4,5-trifluorophenoxy) methyl]-3,5-difluoro-4'-[(5-ethyltetrahydro-2H-pyran)-yl]-biphenyl | 4.81E-04 | 6.92E-02 | N/A | N/A | N/A | N/A | 0.56 | Positive |
| LCM-31 | 119990-81-7 | 3,4-difluoro-4'-[4′-propyl-1,1′-bi(cyclohexyl)-4-yl]biphenyl | 1.25E-03 | 8.00E-02 | 0.0294 | N/A | 0.75 | Positive | 0.34 | Negative |
| LCM-32 | 119990-82-8 | 3,4-difluoro-4'-[4′-butyl-1,1′-bi(cyclohexyl)-4-yl]biphenyl | 7.60E-04 | 8.14E-02 | 0.0213 | N/A | 0.76 | Positive | 0.33 | Negative |
| LCM-33 | 136609-96-6 | 3,4-difluoro-4'-[4′-pentyl-1,1′-bi(cyclohexyl)-4-yl]biphenyl | 1.15E-03 | 7.33E-02 | 0.0154 | N/A | 0.64 | Positive | 0.35 | Negative |
a
Pimephales promelas, Pimephales promelas LC50 (96 h) Predicted Value (mg/L); Daphnia magna, Daphnia magna LC50 (96 h) Predicted Value (mg/L); Tetrahymena pyriformis, Tetrahymena pyriformis LC50 (96 h) Predicted Value (mg/L); Rattus norvegicus, Rattus norvegicus LC50 (96 h) Predicted Value (mg/L); DTPV, Developmental Toxicity Predicted Value; DTPR, Developmental Toxicity Predicted Result; MPV, Mutagenicity Predicted Value; MPR, Mutagenicity Predicted Result; N/A, Not Applicable.