Table 1 Summary of the ϵ HOMO , predicted values of the 30 chemicals and their experimentally determined data[11, 23, 28–36]
ID | Cas # | Name | Sensitizer | EC3 | Ref. | ϵ HOMO(hartree) | P |
|---|---|---|---|---|---|---|---|
1 | 101-80-4 | 4,4-diaminodiphenylether | Y | Â | 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 | Â | 31 | -0.306 | 0.3962 |
4 | 369-36-8 | 2-Fluoro-5-nitroaniline | N | Â | 34 | -0.325 | 0.1055 |
5 | 538-41-0 | 4,4-diaminoazobenzene | Y | Â | 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 | Â | 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 | Â | 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 | Â | 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 | Â | 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 | Â | 30 | -0.266 | 1.0082 |
17 | 121-57-3* | Sulphanilic acid | N | Â | 11 | -0.322 | 0.1514 |
18 | 537-65-5* | 4,4-diaminodiphenylamine | Y | Â | 30 | -0.243 | 1.3601 |
19 | 60-09-3* | 4-aminophenylazobenzene | Y | Â | 30 | -0.276 | 0.8552 |
20 | 63-74-1* | Sulfanilamide | N | Â | 11 | -0.307 | 0.3809 |
21 | 94-09-7* | Benzocaine | N | Â | 33 | -0.303 | 0.4421 |
22 | 15128-82-2* | 3-Hydroxy-2-nitropyridine | N | Â | 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 | Â | 31 | -0.371 | -0.5983 |
25 | 80-05-7* | bisphenol A | Y | Â | 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 | Â | 11 | -0.329 | 0.0443 |
29 | 119-36-8* | Methyl salicylate | N | Â | 28 | -0.326 | 0.0902 |
30 | 831-82-3* | 4-Phenoxyphenol | Y | Â | 33 | -0.293 | 0.5951 |