Table 1.

List of substances tested in this study

No.	Test substance	Chemical information			In vivo prediction (LLNA)		DPRA predictionc	Used
		CAS No	M.W	Physical state	EC3 (%)a	Resultsb
1	Oxazolone	15646-46-5	217.22	Solid	0.003	Extreme	Sensitizer	Transferability and proficiency test
2	Trimellitic anhydride	552-30-7	192.13	Solid	0.6	Strong	Sensitizer
3	Benzylideneacetone	122-57-6	146.186	Solid	3.7	Moderate	Sensitizer
4	1-Butanol	71-36-3	74.122	Liquid	NCd	Non-sensitizer	Non-sensitizer
5	6-Methylcoumarin	92-48-8	160.169	Solid	NC	Non-sensitizer	Non-sensitizer
6	2,4-Heptadienal	4313-03-05	110.15	Liquid	4	Moderate	Sensitizer	Proficiency test
7	Glyoxal solution	107-22-2	58.04	Liquid	1.4	Moderate	Sensitizer
8	Ethylene glycol dimethacrylate	97-90-5	198.216	Liquid	28	Weak	Sensitizer
9	Lactic Acid	50-21-5	90.078	Liquid	-0.65	NC	Non-sensitizer
10	4-Methoxyacetophenone	100-06-1	150.174	Solid	1.75	NC	Non-sensitizer
11	Lauryl gallate(dodecyl gallate)	1166-52-5	338.44	Solid	0.6	Strong	Sensitizer	Within and between laboratories test
12	Chloramine T trihydrate	127-65-1 (7080-50-4)	227.64 (281.69)	Solid	0.4	Strong	Sensitizer
13	4-(Methylamino)phenol sulfate	55-55-0	344.38 (172.19)	Solid	0.8	Strong	Sensitizer
14	2-Mercaptobenzothiazole	149-30-4	167.25	Solid	1.7	Moderate	Sensitizer
15	Benzyl salicylate	118-58-1	228.25	Liquid	2.9	Moderate	S/NSe
16	Cinnamaldehyde	14371-10-9	132.16	Liquid	3	Moderate	Sensitizer
17	Imidazolidinyl urea	39236-46-9	388.293	Solid	24	Weak	Sensitizer
18	Ethyl acrylate	140-88-5	100.117	Liquid	32.8	Weak	Sensitizer
19	Salicylic acid	69-72-7	138.12	Solid	NC	Non-sensitizer	Sensitizer
20	Benzyl alcohol	100-51-6	108.14	Liquid	NC	Non-sensitizer	S/NS
21	Glycerol	56-81-5	92.09	Liquid	NC	Non-sensitizer	Non-sensitizer
22	Isopropanol	67-63-0	60.1	Liquid	NC	Non-sensitizer	Non-sensitizer
23	p-Benzoquinone	106-51-4	108.095	Solid	0.0099	Extreme	Sensitizer	Between laboratory Test
24	Dihydroeugenol	2785-87-7	166.217	Liquid	6.8	Moderate	S/NS
25	Palmitoyl chloride	112-67-4	274.87	Liquid	8.8	Moderate	Sensitizer
26	Farnesal	19317-11-4	220.35	Liquid	12	Weak	Sensitizer
27	Benzyl cinnamate	103-41-3	238.28	Solid	18.4	Weak	Non-sensitizer
28	Dimethyl isophthalate	1459-93-4	194.19	Solid	NC	Non-sensitizing	Non-sensitizer
29	Methyl salicylate	119-36-8	152.15	Liquid	NC	Non-sensitizing	S/NS
30	4-Aminobenzoic acid	150-13-0	137.136	Solid	NC	Non-sensitizing	Non-sensitizer
31	Diphenylcyclopropenone	886-38-4	206.24	Solid	0.0003	Extreme	Sensitizer	Further evaluation of predictive tests
32	4-Nitrobenzyl bromide	100-11-8	216	Solid	0.05	Extreme	Sensitizer
33	Benzoyl peroxide	94-36-0	242.2	Solid	0.06	Extreme	Sensitizer
34	Potassium dichromate	7778-50-9	294.2	Solid	0.08	Extreme	Sensitizer
35	Tetrachlorosalicylanilide	1154-59-2	351.01	Solid	0.04	Extreme	Sensitizer
36	2-Methyl-2H-isothiazol-3-one(Methylisothiazolinone)	2682-20-4	115.15	Solid	0.4	Strong	Sensitizer
37	Phthalic anhydride	85-44-9	148.1	Solid	0.36	Strong	Sensitizer
38	Benzyl bromide	100-39-0	171	Liquid	0.2	Strong	Sensitizer
39	Iodopropynyl butylcarbamate	55406-53-6	281.1	Solid	0.87	Strong	Sensitizer
40	Fluorescein-5-isothiocyanate	3326-32-7	389.38	Solid	0.14	Strong	Sensitizer
41	Toluene-2,5-Diamine sulphate	615-50-9	220.25	Solid	0.31	Strong	Sensitizer
42	1,4-Phenylenediamine	106-50-3	108.1	Solid	0.16	Strong	Sensitizer
43	1,4-Dihydroquinone (Hydroquinone)	123-31-9	110.1	Solid	0.11	Strong	Sensitizer
44	m-Aminophenol	591-27-5	109.1	Solid	3.2	Moderate	Non-sensitizer
45	Methyl-2-nonynoate	111-80-8	168.2	Liquid	2.5	Moderate	Sensitizer
46	Safranal	116-26-7	150.2	Solid	7.5	Moderate	Sensitizer
47	Methyldibromo glutaronitrile	35691-65-7	265.9	Solid	5.2	Moderate	Sensitizer
48	trans-2-Hexenal	6728-26-3	98.1	Liquid	5.5	Moderate	Sensitizer
49	Bisphenol A-diglycidyl ether	1675-54-3	340.41	Liquid	1.5	Moderate	Sensitizer
50	Cinnamic aldehyde	104-55-2	132.2	Liquid	3.1	Moderate	Sensitizer
51	2-Hydroxyethyl acrylate	818-61-1	116.1	Liquid	1.4	Moderate	Sensitizer
52	2-Phenylpropionaldehyde	93-53-8	134.18	Liquid	6.3	Moderate	Sensitizer
53	Propyl gallate	121-79-9	212.2	Solid	0.32	Moderate	Sensitizer
54	Isoeugenol	97-54-1	164.2	Liquid	1.3	Moderate	Sensitizer
55	4-Allylanisole	140-67-0	148.2	Liquid	20.15	Weak	Sensitizer
56	5-Methyl-2,3-hexanedione	13706-86-0	128.17	Liquid	26	Weak	Sensitizer
57	Lilial	80-54-6	204.3	Liquid	18.7	Weak	Sensitizer
58	2,3-Butanedione	431-03-8	86.1	Liquid	11	Weak	Sensitizer
59	Eugenol	97-53-0	164.2	Liquid	13	Weak	Sensitizer
60	Citral	5392-40-5	152.2	Liquid	13	Weak	Sensitizer
61	Abietic acid	514-10-3	302.5	Solid	11	Weak	Sensitizer
62	Cyclamen aldehyde	103-95-7	190.3	Liquid	21	Weak	Sensitizer
63	Propyl paraben	94-13-3	180.2	Solid	NC	Non-sensitizing	Non-sensitizer
64	Propylene glycol	57-55-6	76.1	Liquid	NC	Non-sensitizing	Non-sensitizer
65	Diethyl phthalate	84-66-2	222.2	Liquid	NC	Non-sensitizing	Non-sensitizer
66	Coumarin	91-64-5	146.14	Solid	NC	Non-sensitizing	Non-sensitizer
67	Chlorobenzene	108-90-7	112.6	Liquid	NC	Non-sensitizing	Non-sensitizer
68	Hexane	110-54-3	86.18	Liquid	NC	Non-sensitizing	Non-sensitizer
69	Streptomycin sulfate	3810-74-0	728.7	Solid	NC	Non-sensitizing	Non-sensitizer
70	Clofibrate	637-07-0	242.7	Liquid	NC	Non-sensitizing	Non-sensitizer

For the assessment of between and within laboratory reproducibility, substances were identified using OECD PS No. 303 [14]. An additional 40 test substances were selected by examining their chemical properties and the presence of specific functional groups (–NH₂, –SH) among those tested for skin sensitization, including OECD TG 442C (Table 6)

^a,bIn vivo predictive capacity relies on the LLNA data and the classification criteria proposed by ECETOC

^cThe predictive capacity of DPRA is based on data derived from tests conducted in accordance with OECD test guideline 442C

^dNC: not classified

^eS/NS: Sensitizer/Non-sensitizer