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Table 1 Summary of the ϵ HOMO , predicted values of the 30 chemicals and their experimentally determined data[11, 23, 2836]

From: Modeling skin sensitization potential of mechanistically hard-to-be-classified aniline and phenol compounds with quantum mechanistic properties

ID Cas # Name Sensitizer EC3 Ref. ϵ HOMO(hartree) P
1 101-80-4 4,4-diaminodiphenylether Y   30 -0.262 1.0694
2 106-47-8 4-Chloroaniline Y 6.5 33,35 -0.289 0.6563
3 150-13-0 4-Aminobenzoic acid N   31 -0.306 0.3962
4 369-36-8 2-Fluoro-5-nitroaniline N   34 -0.325 0.1055
5 538-41-0 4,4-diaminoazobenzene Y   30 -0.258 1.1306
6 62-53-3 Aniline Y 89 31,36 -0.286 0.7022
7 79456-26-1 3-Chloro-5-(trifluoromethyl)-2-pyridinamine N   23 -0.326 0.0902
8 2050-14-8 2,2′-Azodiphenol Y 27.9 34 -0.294 0.5798
9 55845-90-4 (N-Benzyl-N-ethylamino)-3′-hydroxyacetophenone hydrochloride N   23 -0.316 0.2432
10 69-72-7 Salicylic acid N   31 -0.343 -0.1699
11 90-15-3 1-Naphthol Y 1.3 11,29.33 -0.274 0.8858
12 94-13-3 Propylparaben N   11 -0.329 0.0443
13 97-54-1 Isoeugenol Y 3.5 31,33,32 -0.277 0.8399
14 99-96-7 4-Hydrobenzoic acid N   11 -0.341 -0.1393
15 186743-26-0 3-Methyleugenol Y 32 33,36 -0.294 0.5798
16 101-77-9* 4,4-diaminodiphenylmethane Y   30 -0.266 1.0082
17 121-57-3* Sulphanilic acid N   11 -0.322 0.1514
18 537-65-5* 4,4-diaminodiphenylamine Y   30 -0.243 1.3601
19 60-09-3* 4-aminophenylazobenzene Y   30 -0.276 0.8552
20 63-74-1* Sulfanilamide N   11 -0.307 0.3809
21 94-09-7* Benzocaine N   33 -0.303 0.4421
22 15128-82-2* 3-Hydroxy-2-nitropyridine N   31 -0.362 -0.4606
23 2785-87-7* Dihydroeugenol Y 12.45 11,29,32 -0.288 0.6716
24 619-14-7* 3-Hydroxy-4-nitrobenzoic acid N   31 -0.371 -0.5983
25 80-05-7* bisphenol A Y   30 -0.287 0.6869
26 93-51-6* 2-Methoxy-4-methyl-phenol Y 5.8 11,29,32 -0.288 0.6716
27 97-53-0* Eugenol Y 13.95 31,32,33 -0.296 0.5492
28 99-76-3* Methyl 4-hydroxybenzoate N   11 -0.329 0.0443
29 119-36-8* Methyl salicylate N   28 -0.326 0.0902
30 831-82-3* 4-Phenoxyphenol Y   33 -0.293 0.5951
  1. *Test set.