Table 1.

Training Dataset Details and Prediction Model Results Summary

Chemical	CAS No.	CLP	C (μM)	Model 1 a	Model 2 a
2,4-Dinitrochlorobenzene	97-00-7	1A	5	1B	1A
2,4-Dinitrofluorobenzene	70-34-8	1A	16.8	1A	1A
2-Aminophenol	95-55-6	1A	100	1A	1A
2-Hydroxyethyl acrylate	818-61-1	1A	128	1A	1A
2-Nitro-1,4-phenylenediamine	5307-14-2	1A	200	1A	1A
3-Methylcatechol	488-17-5	1A	33	1A	1A
4-Methylaminophenol sulfate (metol)	55-55-0	1A	16.8	1B	1A
4-Nitrobenzylbromide	100-11-8	1A	5	1A	1A
Abietic acid	514-10-3	1B	100	1B	1B
Amylcinnamyl alcohol	101-85-9	1B	500	1B	1B
Aniline	62-53-3	1B	500	1B	1B
Anisyl alcohol	105-13-5	1B	500	1B	1B
Benzocaine	94-09-7	1B	500	1B	1B
Benzyl benzoate	120-51-4	1B	100	1B	1B
Bisphenol A-diglycidyl ether	1675-54-3	1A	100	1A	1A
Butyl glycidyl ether	2426-08-6	1B	500	1B	1B
Chloroaniline	106-47-8	1B	500	1B	1B
Cinnamaldehyde	104-55-2	1A	50	1B	1A
Cinnamyl alcohol	104-54-1	1B	500	1B	1B
Citral	5392-40-5	1B	50	1B	1B
Citronellol	106-22-9	1B	500	1B	1B
Diethanolamine	111-42-2	1B	500	1B	1B
Diethyl maleate	141-05-9	1B	200	1A	1B
Diphenylcyclopropenone	886-38-4	1A	10	1A	1A
Ethylenediamine	107-15-3	1B	500	1B	1B
Eugenol	97-53-0	1B	500	1B	1B
Formaldehyde	50-00-0	1A	100	1B	1B
Geraniol	106-24-1	1B	500	1B	1B
Glutaraldehyde	111-30-8	1A	26	1A	1A
Hexylcinnamic aldehyde	101-86-0	1B	50	1B	1B
Hydroquinone	123-31-9	1A	100	1A	1A
Hydroxycitronellal	107-75-5	1B	100	1A	1A
Imidazolidinyl urea	39236-46-9	1B	72.9	1A	1A
Iodopropynyl butylcarbamate	55406-53-6	1A	100	1A	1B
Isoeugenol	97-54-1	1A	500	1B	1B
Isopropyl myristate	110-27-0	1B	500	1B	1B
Lauryl gallate	1166-52-5	1A	5	1A	1A
Lilial	80-54-6	1B	150	1B	1B
Linalool	78-70-6	1B	500	1B	1B
Lyral	31906-04-4	1B	175	1B	1A
Methyl heptine carbonate	111-12-6	1A	100	1A	1A
p-Benzochinone	106-51-4	1A	100	1A	1A
Pentachlorophenol	87-86-5	1B	200	1B	1B
Phenyl benzoate	93-99-2	1B	100	1B	1B
Phenylacetaldehyde	122-78-1	1B	3.3	1A	1A
Potassium dichromate	7778-50-9	1A	75	1A	1A
p-Phenylenediamine	106-50-3	1A	100	1A	1A
Propyl gallate	121-79-9	1A	200	1A	1A
Pyridine	110-86-1	1B	500	1B	1B
Resorcinol	108-46-3	1B	500	1A	1A
Tetramethylthiuram disulfide	137-26-8	1B	0.17	1A	1A
Prediction accuracy (%)				78	82

^aModel 1; Support Vector Machine (SVM)-based 51 genomic biomarkers.

^bModel 2; SVM based on 51 genomic biomarkers and Genomic Allergen Rapid Detection input concentration.

Abbreviation: CLP, Classification, Labelling, and Packaging.