QSAR modelling of a large imbalanced aryl hydrocarbon activation dataset by rational and random sampling and screening of 80,086 REACH pre-registered and/or registered substances

• Kyrylo Klimenko,

  Roles Data curation, Formal analysis, Investigation, Validation, Visualization, Writing – original draft

  Affiliation Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, Kongens Lyngby, Denmark

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• Sine A. Rosenberg,

  Roles Data curation, Formal analysis, Investigation, Validation, Visualization, Writing – original draft

  Affiliation Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, Kongens Lyngby, Denmark

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• Marianne Dybdahl ,

  Contributed equally to this work with: Marianne Dybdahl, Eva B. Wedebye, Nikolai G. Nikolov

  Roles Conceptualization, Data curation, Funding acquisition, Supervision, Writing – review & editing

  Affiliation Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, Kongens Lyngby, Denmark

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• Eva B. Wedebye ,

  Contributed equally to this work with: Marianne Dybdahl, Eva B. Wedebye, Nikolai G. Nikolov

  Roles Conceptualization, Data curation, Funding acquisition, Methodology, Project administration, Resources, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  Affiliation Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, Kongens Lyngby, Denmark

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• Nikolai G. Nikolov

  Contributed equally to this work with: Marianne Dybdahl, Eva B. Wedebye, Nikolai G. Nikolov

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: nign@food.dtu.dk

  Affiliation Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, Kongens Lyngby, Denmark

  http://orcid.org/0000-0002-9212-9201

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