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. 2025 May 19;41(5):455–475. doi: 10.1007/s43188-025-00287-y

Table 8.

Predictive capacity from all runs of an additional 40 substances

No. Test substance In vivo prediction Lab 1 Lab 2
1 qualified test 1 qualified test
1 run Result 2 run Result 3 run Result Prediction (Lab 1) 1 run Result 2 run Result Prediction (Lab 2)
CDR LDR CDR LDR CDR LDR CDR LDR CDR LDR
1 Diphenylcyclopropenone Extreme 89.8 0.0 POS 100.0 2.4 POS NT NT NT POS 92.1 5.0 POS 97.9 7.3 POS POS
2 4-Nitrobenzyl bromide Extreme 87.3 20.7 POS 1.3 5.1 NEG 2.1 9.0 NEG NEG 12.9 45.0 POS 13.3 38.9 POS POS
3 Benzoyl peroxide Extreme 8.7 41.5 POS 5.5 39.9 POS NT NT NT POS NT NT NT NT NT NT NT
4 Potassium dichromate Extreme NT NT NT NT NT NT NT NT NT NT 22.6 91.7 POS 31.1 92.4 POS POS
5 Tetrachlorosalicylanilide Extreme NT NT NT NT NT NT NT NT NT NT -* -* -* -* -* -* -*
6 2-Methyl-2H-isothiazol-3-one(Methylisothiazolinone) Strong 38.0 7.0 POS 34.3 0.4 POS NT NT NT POS 30.4 0.0 POS 30.1 3.1 POS POS
7 Phthalic anhydride Strong 0.0 99.6 POS 0.0 99.7 POS NT NT NT POS 0.0 99.8 POS 0.0 100.0 POS POS
8 Benzyl bromide Strong 7.0 4.0 NEG 1.5 4.0 NEG NT NT NT NEG 0.0 37.7 POS 0.0 35.7 POS POS
9 Iodopropynyl butylcarbamate Strong 97.3 20.1 POS 1.5 6.1 NEG 1.2 0.9 NEG NEG NT NT NT NT NT NT NT
NT NT POS
10 Fluorescein-5-isothiocyanate Strong 61.6 98.4 POS 36.4 97.7 POS NT NT NT POS NT NT NT NT NT NT NT
11 Toluene-2,5-diamine sulfate Strong 89.8 78.1 POS 91.2 87.5 POS NT NT NT POS NT NT NT NT NT NT NT
12 1,4-Phenylenediamine Strong NT NT NT NT NT NT NT NT NT NT 99.9 96.9 POS 98.2 98.4 POS POS
13 1,4-Dihydroquinone(Hydroquinone) Strong NT NT NT NT NT NT NT NT NT NT 100.0 97.5 POS 100.0 94.7 POS POS
14 m-Aminophenol Moderate 0.3 73.7 POS 1.0 84.9 POS NT NT NT POS 1.9 64.6 POS 0.0 71.5 POS POS
15 Methyl-2-nonynoate Moderate 11.6 5.9 POS 2.4 5.9 NEG 1.8 0.1 NEG NEG 2.7 35.5 POS 4.9 38.6 POS POS
16 Safranal Moderate 96.4 33.8 POS 98.6 15.0 POS NT NT NT POS 99.5 13.6 POS 100.0 12.3 POS POS
17 Methyldibromo glutaronitrile Moderate 98.5 4.3 POS 98.7 8.0 POS NT NT NT POS NT NT NT NT NT NT NT
18 Trans-2-Hexenal Moderate 86.7 20.6 POS 87.0 21.1 POS NT NT NT POS NT NT NT NT NT NT NT
19 Bisphenol A-diglycidyl ether Moderate 15.9 11.9 POS 1.5 4.1 NEG 1.6 2.0 NEG NEG NT NT NT NT NT NT NT
20 Cinnamic aldehyde Moderate 73.1 16.0 POS 65.0 16.6 POS NT NT NT POS NT NT NT NT NT NT NT
21 2-Hydroxyethyl acrylate Moderate NT NT NT NT NT NT NT NT NT NT 100.0 45.3 POS 100.0 36.1 POS POS
22 2-Phenylpropionaldehyde Moderate NT NT NT NT NT NT NT NT NT NT 88.4 13.4 POS 94.4 11.7 POS POS
23 Propyl gallate Moderate NT NT NT NT NT NT NT NT NT NT 95.8 95.0 POS 95.4 94.7 POS POS
24 Isoeugenol Moderate NT NT NT NT NT NT NT NT NT NT 99.9 37.7 POS 99.9 36.6 POS POS
25 4-Allylanisole Weak 5.3 8.2 NEG 1.9 8.2 NEG NT NT NT NEG 6.0 4.3 NEG 2.3 7.8 NEG NEG
26 5-Methyl-2,3-hexanedione Weak 13.8 40.6 POS 13.3 40.7 POS NT NT NT POS 16.1 85.4 POS 15.7 85.1 POS POS
27 Lilial Weak 0.0 4.4 NEG 1.8 0.0 NEG NT NT NT NEG 0.0 8.3 NEG 4.3 0.0 NEG NEG
28 2,3-Butanedione Weak 26.9 2.0 POS 40.0 2.8 POS NT NT NT POS NT NT NT NT NT NT NT
29 Eugenol Weak 6.8 1.3 NEG 4.0 1.3 NEG NT NT NT NEG NT NT NT NT NT NT NT
30 Citral Weak 75.1 49.9 POS 66.4 49.8 POS NT NT NT POS NT NT NT NT NT NT NT
31 Abieticacid Weak NT NT NT NT NT NT NT NT NT NT 84.2 8.5 POS 89.2 3.2 POS POS
32 Cyclamen aldehyde Weak NT NT NT NT NT NT NT NT NT NT 4.9 0.0 NEG 3.0 1.5 NEG NEG
33 Propyl paraben Non-sensitizer 1.9 13.0 NEG 1.3 0.0 NEG NT NT NT NEG 5.9 4.6 NEG 4.3 8.6 NEG NEG
34 Propylene glycol Non-sensitizer 3.2 11.9 NEG 0.5 1.5 NEG NT NT NT NEG 0.0 0.6 NEG 1.0 0.0 NEG NEG
35 Diethyl phthalate Non-sensitizer 0.2 2.7 NEG 1.9 2.8 NEG NT NT NT NEG NT NT NT NT NT NT NT
36 Coumarin Non-sensitizer 0.4 3.1 NEG 0.0 0.0 NEG NT NT NT NEG NT NT NT NT NT NT NT
37 Chlorobenzene Non-sensitizer 5.6 6.2 NEG 1.2 0.0 NEG NT NT NT NEG NT NT NT NT NT NT NT
38 Hexane Non-sensitizer NT NT NT NT NT NT NT NT NT NT 6.1 3.0 NEG 3.9 3.0 NEG NEG
39 Streptomycin sulfate Non-sensitizer NT NT NT NT NT NT NT NT NT NT 1.0 1.0 NEG 0.2 8.3 NEG NEG
40 Clofibrate Non-sensitizer NT NT NT NT NT NT NT NT NT NT 0.0 0.0 NEG 2.6 0.2 NEG NEG
No. Test substance In vivo prediction Lab 3
1 qualified test
1 run Result 2 run Result 3 run Result Prediction (Lab 3)
CDR LDR CDR LDR CDR LDR
1 Diphenylcyclopropenone Extreme NT NT NT NT NT NT NT NT NT NT
2 4-Nitrobenzyl bromide Extreme NT NT NT NT NT NT NT NT NT NT
3 Benzoyl peroxide Extreme 2.8 34.3 POS 2.8 29.9 POS NT NT NT POS
4 Potassium dichromate Extreme 38.6 94.8 POS 25.5 92.7 POS NT NT NT POS
5 Tetrachlorosalicylanilide Extreme 16.7 100.0 POS 30.3 100.0 POS NT NT NT POS
6 2-Methyl-2H-isothiazol-3-one(Methylisothiazolinone) Strong NT NT NT NT NT NT NT NT NT NT
7 Phthalic anhydride Strong NT NT NT NT NT NT NT NT NT NT
8 Benzyl bromide Strong NT NT NT NT NT NT NT NT NT NT
9 Iodopropynyl butylcarbamate Strong 99.0 0.0 POS 98.9 0.0 POS NT NT NT
NT NT
10 Fluorescein-5-isothiocyanate Strong 82.3 99.9 POS 79.9 99.8 POS NT NT NT POS
11 Toluene-2,5-diamine sulfate Strong 92.3 82.9 POS 93.3 66.8 POS NT NT NT POS
12 1,4-Phenylenediamine Strong 97.9 97.8 POS 89.1 96.2 POS NT NT NT POS
13 1,4-Dihydroquinone(Hydroquinone) Strong 99.7 95.8 POS 100.0 85.2 POS NT NT NT POS
14 m-Aminophenol Moderate NT NT NT NT NT NT NT NT NT NT
15 Methyl-2-nonynoate Moderate NT NT NT NT NT NT NT NT NT NT
16 Safranal Moderate NT NT NT NT NT NT NT NT NT NT
17 Methyldibromo glutaronitrile Moderate 99.1 0.0 POS 97.3 0.0 POS NT NT NT POS
18 Trans-2-Hexenal Moderate 68.1 0.0 POS 83.0 0.0 POS NT NT NT POS
19 Bisphenol A-diglycidyl ether Moderate 0.6 0.0 NEG 0.0 0.0 NEG NT NT NT NEG
20 Cinnamic aldehyde Moderate 68.3 12.7 POS 64.2 0.0 POS NT NT NT POS
21 2-Hydroxyethyl acrylate Moderate 99.8 0.0 POS 99.0 0.0 POS NT NT NT POS
22 2-Phenylpropionaldehyde Moderate 98.6 2.5 POS 93.2 0.0 POS NT NT NT POS
23 Propyl gallate Moderate 96.3 82.2 POS 99.8 82.6 POS NT NT NT POS
24 Isoeugenol Moderate 80.3 8.5 POS 88.3 0.0 POS NT NT NT POS
25 4-Allylanisole Weak NT NT NT NT NT NT NT NT NT NT
26 5-Methyl-2,3-hexanedione Weak NT NT NT NT NT NT NT NT NT NT
27 Lilial Weak NT NT NT NT NT NT NT NT NT NT
28 2,3-Butanedione Weak 52.0 19.6 POS 45.3 45.4 POS NT NT NT POS
29 Eugenol Weak 12.7 0.0 POS 13.1 0.0 POS NT NT NT POS
30 Citral Weak 72.6 5.7 POS 70.7 0.0 POS NT NT NT POS
31 Abieticacid Weak 67.3 0.0 POS 76.2 0.0 POS NT NT NT POS
32 Cyclamen aldehyde Weak 76.5 0.0 POS 86.4 0.0 POS NT NT NT POS
33 Propyl paraben Non-sensitizer NT NT NT NT NT NT NT NT NT NT
34 Propylene glycol Non-sensitizer NT NT NT NT NT NT NT NT NT NT
35 Diethyl phthalate Non-sensitizer 1.4 0.0 NEG 2.6 0.0 NEG NT NT NT NEG
36 Coumarin Non-sensitizer 2.1 0.0 NEG 1.0 0.0 NEG NT NT NT NEG
37 Chlorobenzene Non-sensitizer 6.7 0.0 NEG 12.0 0.0 POS 0.0 0.0 NEG NEG
38 Hexane Non-sensitizer 1.6 0.0 NEG 1.4 0.0 NEG NT NT NT NEG
39 Streptomycin sulfate Non-sensitizer 3.8 9.3 NEG 0.2 0.0 NEG NT NT NT NEG
40 Clofibrate Non-sensitizer 3.8 0.0 NEG 2.7 0.0 NEG NT NT NT NEG
Predictive capacity across all runs Lab 1 (%) Lab 2 (%) Lab 3 (%) Results from all runs of the three laboratories (%)
Accuracy (%) 73.7 88.0 94.5 85.2
Sensitivity (%) 68.1 85.0 95.2 82.2
Specificity (%) 100.0 100.0 92.3 97.0

CDR cysteine depletion rate, LDR lysine depletion rate, NT not tested, *results cannot be calculated due to saturation