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Data were retrieved from the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) database, and were curated as part of the study by Borba et al. (https://ehp.niehs.nih.gov/doi/10.1289/EHP9341). The final dataset comprises 1,011 unique compounds, classified as skin irritants (label 1) and non- irritants (label 0). Data are enriched with 1,165 Mordred descriptors, as well as MACCS and Morgan fingerprints derived from their 2D molecular structures. 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