Table 14 .
Property name | Predicted value | Property unit | Predictive confidence | Is prediction within training range? | Is MW within training range? |
|---|---|---|---|---|---|
Ascorbic acid AI ligand 1 | |||||
AMES mutagenesis | Safe | Category (toxic/safe) | 0 | – | Yes |
Avian | Safe | Category (toxic/safe) | 0.006 | – | Yes |
Bee | Toxic | Category (toxic/safe) | 0.711 | – | Yes |
Bioconcentration factor | -0.15 | log10(L/kg) | - | Yes | Yes |
Biodegradation | Toxic | Category (toxic/safe) | 0.943 | – | Yes |
Carcinogenesis | Safe | Category (toxic/safe) | 0.017 | – | Yes |
Crustacean | Safe | Category (toxic/safe) | 0.006 | – | Yes |
Liver injury I | Safe | Category (toxic/safe) | 0.26 | – | Yes |
Eye corrosion | Safe | Category (toxic/safe) | 0.199 | – | Yes |
Eye irritation | Toxic | Category (toxic/safe) | 0.937 | – | Yes |
Maximum tolerated dose | 0.73 | log mg/kg/day | - | Yes | Yes |
Liver injury II | Toxic | Category (toxic/safe) | 0.617 | – | Yes |
hERG blockers | Safe | Category (toxic/safe) | 0.003 | – | Yes |
Daphnia maga | 5.45 | −log10[(mg/L)/(1000*MW)] | - | Yes | Yes |
Micronucleos | Toxic | Category (toxic/safe) | 0.881 | – | Yes |
NR-AhR | Safe | Category (toxic/safe) | 0 | – | Yes |
NR-AR | Safe | Category (toxic/safe) | 0.004 | – | Yes |
NR-AR-LBD | Safe | Category (toxic/safe) | 0.03 | – | Yes |
NR-aromatase | Safe | Category (toxic/safe) | 0 | – | Yes |
NR-ER | Safe | Category (toxic/safe) | 0.023 | – | Yes |
NR-ER-LBD | Safe | Category (toxic/safe) | 0 | – | Yes |
NR-GR | Safe | Category (toxic/safe) | 0.004 | – | Yes |
NR-PPAR-gamma | Safe | Category (toxic/safe) | 0 | – | Yes |
NR-TR | Safe | Category (toxic/safe) | 0 | – | Yes |
T. pyriformis | 5.46 | −log10[(mg/L)/(1000*MW)] | - | Yes | Yes |
Rat (acute) | 1.91 | mol/kg | - | Yes | Yes |
Rat (chronic oral) | 1.95 | LOAEL | - | Yes | Yes |
Fathead minnow | 3.52 | −log10[(mg/L)/(1000*MW)] | - | Yes | Yes |
Respiratory disease | Safe | Category (toxic/safe) | 0.322 | – | Yes |
Skin sensitisation | Toxic | Category (toxic/safe) | 0.555 | – | Yes |
SR-ARE | Safe | Category (toxic/safe) | 0.035 | – | Yes |
SR-ATAD5 | Safe | Category (toxic/safe) | 0 | – | Yes |
SR-HSE | Safe | Category (toxic/safe) | 0.003 | – | Yes |
SR-MMP | Safe | Category (toxic/safe) | 0 | – | Yes |
SR-p53 | Safe | Category (toxic/safe) | 0 | – | Yes |
Curcumin AI ligand 3 | |||||
AMES mutagenesis | Safe | Category (toxic/safe) | 0.005 | – | Yes |
Avian | Safe | Category (toxic/safe) | 0.035 | – | Yes |
Bee | Toxic | Category (toxic/safe) | 0.775 | – | Yes |
Bioconcentration factor | 0.71 | log10(L/kg) | - | Yes | Yes |
Biodegradation | Safe | Category (toxic/safe) | 0.023 | – | Yes |
Carcinogenesis | Safe | Category (toxic/safe) | 0.201 | – | Yes |
Crustacean | Toxic | Category (toxic/safe) | 0.824 | – | Yes |
Liver injury I | Toxic | Category (toxic/safe) | 0.528 | – | Yes |
Eye corrosion | Safe | Category (toxic/safe) | 0 | – | Yes |
Eye irritation | Safe | Category (toxic/safe) | 0.028 | – | Yes |
Maximum tolerated dose | 0.74 | log mg/kg/day | - | Yes | Yes |
Liver injury II | Toxic | Category (toxic/safe) | 0.682 | – | Yes |
hERG blockers | Toxic | Category (toxic/safe) | 0.954 | – | Yes |
Daphnia maga | 5.47 | −log10[(mg/L)/(1000*MW)] | - | Yes | Yes |
Micronucleos | Toxic | Category (toxic/safe) | 0.665 | – | Yes |
NR-AhR | Toxic | Category (toxic/safe) | 0.511 | – | Yes |
NR-AR | Safe | Category (toxic/safe) | 0.048 | – | Yes |
NR-AR-LBD | Safe | Category (toxic/safe) | 0.006 | – | Yes |
NR-aromatase | Safe | Category (toxic/safe) | 0.003 | – | Yes |
NR-ER | Safe | Category (toxic/safe) | 0.085 | – | Yes |
NR-ER-LBD | Safe | Category (toxic/safe) | 0 | – | Yes |
NR-GR | Toxic | Category (toxic/safe) | 0.508 | – | Yes |
NR-PPAR-gamma | Safe | Category (toxic/safe) | 0.012 | – | Yes |
NR-TR | Safe | Category (toxic/safe) | 0.225 | – | Yes |
T. pyriformis | -28.72 | −log10[(mg/L)/(1000*MW)] | - | No | Yes |
Rat (acute) | 2.05 | mol/kg | - | Yes | Yes |
Rat (chronic oral) | 2.14 | LOAEL | - | Yes | Yes |
Fathead minnow | 4.72 | −log10[(mg/L)/(1000*MW)] | - | Yes | Yes |
Respiratory disease | Safe | Category (toxic/safe) | 0.144 | – | Yes |
Skin sensitisation | Safe | Category (toxic/safe) | 0.376 | – | Yes |
SR-ARE | Toxic | Category (toxic/safe) | 0.852 | – | Yes |
SR-ATAD5 | Safe | Category (toxic/safe) | 0.22 | – | Yes |
SR-HSE | Safe | Category (toxic/safe) | 0.085 | – | Yes |
SR-MMP | Toxic | Category (toxic/safe) | 0.59 | – | Yes |
SR-p53 | Safe | Category (toxic/safe) | 0 | – | Yes |
