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. Author manuscript; available in PMC: 2024 Mar 27.
Published in final edited form as: J Chem Health Saf. 2023 Feb 23;30(2):83–97. doi: 10.1021/acs.chas.2c00088

Table 2.

Literature curated test set for mouse LD50 predictions. For molecule structures and predictions for each individual machine learning algorithm please see the Supplemental data table.

Molecule name Reference Route of Administration EPA Category Qualifier LD50 (mg/kg) Average LD50 Prediction with regression models for route of admin (mg/kg) Average LD50 prediction with classification models Applicability Domain for classification models
Gambierone 57 IP = 2 12.86 - -
IMB-0523 58 IP = 448 202.09 - -
2 59 IV = 42 21.93 - -
Harmine 60 IV = 27 27.73 - -
1 59 IV = 26 25.37 - -
3 59 IV = 24 27.16 - -
Mitomycin C 61 Oral I < 3 551.25 0 0.30
6 61 Oral I < 20 668.16 1 0.50
Gelsenicine * 62 Oral I = 1 360.86 1 0.43
Dihydroanatoxin-a 63 Oral I = 3 591.64 1 0.28
Anatoxin-a 63 Oral I = 11 709.03 0 0.24
Dechloro-CPF * 64 Oral I = 45 494.41 0 0.19
19l 65 Oral III = 944 685.47 0 0.35
19m 65 Oral III = 962 753.87 0 0.40
19k 65 Oral III = 1001 607.87 0 0.37
19n 65 Oral III = 1148 635.59 0 0.41
19j 65 Oral III = 1155 712.26 0 0.42
20l 65 Oral III = 1158 626.8 0 0.41
19h 65 Oral III = 1176 740.48 0 0.44
19p 65 Oral III = 1189 573.93 0 0.33
20b 65 Oral III = 1203 795.03 0 0.45
20d 65 Oral III = 1203 564.81 0 0.45
20f 65 Oral III = 1243 868.19 0 0.46
20i 65 Oral III = 1352 615.40 0 0.45
20n 65 Oral III = 1386 599.58 0 0.43
20p 65 Oral III = 1386 603.34 0 0.43
4k 66 Oral III = 1565 509.90 0 0.38
4l 66 Oral III = 1590 555.66 0 0.55
4a 66 Oral III = 1625 554.75 0 0.38
4b 66 Oral III = 1625 528.96 0 0.54
4d 66 Oral III = 1634 521.79 0 0.52
4m 66 Oral III = 1650 542.42 0 0.36
4n 66 Oral III = 1700 564.55 0 0.38
4i 66 Oral III = 1720 631.95 0 0.25
4c 66 Oral III = 1728 574.29 0 0.52
4f 66 Oral III = 1790 689.81 0 0.33
4h 66 Oral III = 1790 662.78 0 0.38
4e 66 Oral III = 1820 759.07 0 0.35
4g 66 Oral III = 1820 644.21 0 0.33
4j 66 Oral III = 1840 492.15 0 0.25
Nevirapine 67 Oral III = 2154 560.35 0 0.46
Permethrin 68 Oral IV > 500 693.57 0 0.30
DCA-O 68 Oral IV > 500 746.64 0 0.32
DCA-01 68 Oral IV > 500 601.33 0 0.28
DCA-11 68 Oral IV > 500 719.26 0 0.25
29 69 Oral IV > 500 420.49 1 0.25
Deltamethrin 68 Oral IV > 500 564.69 1 0.27
F8 70 Oral IV > 1000 777.45 0 0.50
iodophenyl 5-methyl-3-(p-tolyl)-1H-pyrazole-1-sulfonate 71 Oral IV > 2000 666.38 0 0.55
2-chlorophenyl 5-methyl-3-(p-tolyl)-1H-pyrazole-1-sulfonate 71 Oral IV > 2000 766.65 0 0.55
Jaranol 72 Oral IV > 2000 719.96 0 0.42
(−)-Carveol 73 Oral IV > 2500 464.85 1 0.26
Estragole 74 Oral IV > 2500 500.88 1 0.26
*

sex difference averaged