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Table 11 Groups in NCs that were incorrect predicted frequently and the number of occurrences (≥2)

From: Comparison of seven in silico tools for evaluating of daphnia and fish acute toxicity: case study on Chinese Priority Controlled Chemicals and new chemicals

Daphnia toxicity Fish toxicity
Group name na Group name na
Aryl 4 Aryl 9
Aryl halide 3 Aromatic amine 6
Aromatic amine 3 Organic amide and thioamide 6
Nitrile 2 Alkyl (hetero)arenes 6
Carbamate 2 Ketone 5
Alkyl (hetero)arenes 2 Diketone 4
Amidine 2 Aryl halide 4
Alcohol 2 Ether moiety 4
Organic amide and thioamide 2 Alkane,branched with secondary carbon 4
Alkyl-, alkenyl- and alkynyl (hetero)arenes 2 Amine,tertiary 3
Phenol 2 Alkene moiety 3
Alkane,branched with tertiary carbon 2 Alkyl halide 3
Pyrazolone 2 Alcohol 3
Carboxylic acid ester 2 Phenol 2
   Alkance,branched with quaternary carbon 2
   Alkane,branched with tertiary carbon 2
   Isopropyl 2
   Carboxylic acid ester 2
   Aliphatic amine,tertiary 2
   Azo 2
   Carboxylic acid 2
  1. an is the number of occurrences of a group that were incorrect predicted