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Great efforts have been made to completely substitute the use of animals and replace them by integrating data from in vitro and in chemico assays with in silico calculated parameters. However, it remains undefined how to make the best use of the cumulative data in such a way that information gain is maximized and accomplished with the fewest number of tests possible. In this work, 3 skin sensitization prediction models were considered: one to discriminate sensitizers from non-sensitizers, considering a 2-level scale; one according to the GHS, considering a 3-level scale; and the other to categorize potency in a 6-level scale, according to available human data. We used a data set of known human skin allergens for which in vitro, in chemico, and in silico descriptors where available to build classifiers based on soft and hard multivariate modeling. Model building, optimization, and refinement resulted in 100% accuracy in distinguishing between sensitizers and non-sensitizers. The same model was able to perform the characterization, in 3 and 6 levels, respectively, with 98.8 and 97.5% accuracy. Combining data from in vitro and in chemico tests with in silico descriptors is relatively simple to implement and some predictors are fitting the adverse outcome pathway for skin sensitization.<\/jats:p>","DOI":"10.1177\/1091581820944395","type":"journal-article","created":{"date-parts":[[2020,8,6]],"date-time":"2020-08-06T07:58:59Z","timestamp":1596700739000},"page":"547-559","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":6,"title":["Evaluating Skin Sensitization Via Soft and Hard Multivariate Modeling"],"prefix":"10.1177","volume":"39","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7400-267X","authenticated-orcid":false,"given":"Filipa A. L. S.","family":"Silva","sequence":"first","affiliation":[{"name":"Department of Chemistry, Faculty of Sciences and Technology, Coimbra Chemistry Centre, University of Coimbra, Coimbra, Portugal"}]},{"given":"Gon\u00e7alo","family":"Brites","sequence":"additional","affiliation":[{"name":"Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal"},{"name":"Faculty of Pharmacy, University of Coimbra, Health Sciences Campus, Coimbra, Portugal"}]},{"given":"Isabel","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal"},{"name":"Faculty of Pharmacy, University of Coimbra, Health Sciences Campus, Coimbra, Portugal"}]},{"given":"Ana","family":"Silva","sequence":"additional","affiliation":[{"name":"Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal"}]},{"given":"Bruno","family":"Miguel Neves","sequence":"additional","affiliation":[{"name":"Department of Medical Sciences and Institute of Biomedicine \u2013 iBiMED, University of Aveiro, Aveiro, Portugal"}]},{"given":"Jorge L. G. F. S.","family":"Costa Pereira","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Sciences and Technology, Coimbra Chemistry Centre, University of Coimbra, Coimbra, Portugal"}]},{"given":"Maria T.","family":"Cruz","sequence":"additional","affiliation":[{"name":"Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal"},{"name":"Faculty of Pharmacy, University of Coimbra, Health Sciences Campus, Coimbra, Portugal"}]}],"member":"179","published-online":{"date-parts":[[2020,8,6]]},"reference":[{"key":"bibr1-1091581820944395","doi-asserted-by":"publisher","DOI":"10.1007\/s12016-018-8705-0"},{"key":"bibr2-1091581820944395","doi-asserted-by":"publisher","DOI":"10.1016\/j.freeradbiomed.2014.09.008"},{"key":"bibr3-1091581820944395","doi-asserted-by":"publisher","DOI":"10.1155\/2011\/424203"},{"key":"bibr4-1091581820944395","doi-asserted-by":"publisher","DOI":"10.1111\/bjd.15239"},{"key":"bibr5-1091581820944395","first-page":"26","volume":"66","author":"European Union","year":"2003","journal-title":"Off J Eur Union"},{"key":"bibr6-1091581820944395","volume-title":"The Adverse Outcome Pathway for Skin Sensitization Initiated by Covalent Binding to Proteins. 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