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Prediction of the classification, labelling and packaging regulation H-statements with confidence using conformal prediction with N-grams and molecular fingerprints
Örebro University, School of Science and Technology. Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden. (Man-Technology-Environment Research Center (MTM))ORCID iD: 0000-0003-3107-331x
Cytiva, Uppsala, Sweden; Chemical and Pharmaceutical Safety, Research Institute of Sweden (RISE), Södertälje, Sweden; IVL Swedish Environmental Research Institute, Stockholm, Sweden.
Chemical and Pharmaceutical Safety, Research Institute of Sweden (RISE), Södertälje, Sweden.
2025 (English)In: Current research in toxicology, ISSN 2666-027X, Vol. 8, article id 100242Article in journal (Refereed) Published
Abstract [en]

Effective chemical hazard labelling systems are essential for safeguarding human health and the environment as a result of widespread chemical use, and machine-learning models can be used to predict hazard labels efficiently and reduce the use of animal tests. This investigation shows the utility of N-grams and other fingerprint featurization procedures for predicting classification, labelling and packaging (CLP). Regulation H-statements, particularly in an ensemble (consensus) setting. Consensus modelling by class or Conformal Prediction median pvalues seems to be particularly advantageous in order to obtain both high conformal prediction validity and efficiency as well as good balanced accuracy, sensitivity and specificity. Utilization of the N-grams allows handling of all symbols in SMILES strings including those related to metals and salts that may be important for the compounds to exhibit their experimental determined toxicities. The models developed in this study are efficient tools to access hazard classification H-statements of chemicals, which can be useful for chemical hazard assessment, read-across as well as risk management.

Place, publisher, year, edition, pages
Elsevier, 2025. Vol. 8, article id 100242
Keywords [en]
CLP Regulation, Conformal prediction, Consensus modeling, H -statements, Molecular fingerprints, N -grams, Random forest
National Category
Bioinformatics and Computational Biology
Identifiers
URN: urn:nbn:se:oru:diva-121603DOI: 10.1016/j.crtox.2025.100242ISI: 001503552100002PubMedID: 40519565Scopus ID: 2-s2.0-105006900609OAI: oai:DiVA.org:oru-121603DiVA, id: diva2:1969893
Funder
Swedish Foundation for Strategic Research, 2018/11Available from: 2025-06-16 Created: 2025-06-16 Last updated: 2025-06-17Bibliographically approved

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Norinder, Ulf

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