Chemical toxicity prediction for major classes of industrial chemicals: is it possible to develop universal models covering cosmetics, drugs, and pesticides?

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dc.creatorAlves, Vinícius de Medeiros
dc.creatorMuratov, Eugene
dc.creatorZakharov, Alexey
dc.creatorAndrade, Carolina Horta
dc.creatorTropsha, Alexander
dc.date.accessioned2024-11-18T15:18:43Z
dc.date.available2024-11-18T15:18:43Z
dc.date.issued2018
dc.description.abstractComputational models have earned broad acceptance for assessing chemical toxicity during early stages of drug discovery or environmental safety assessment. The majority of publicly available QSAR toxicity models have been developed for datasets including mostly drugs or drug-like compounds. We have evaluated and compared chemical spaces occupied by cosmetics, drugs, and pesticides, and explored whether current computational models of toxicity endpoints can be universally applied to all these chemicals. Our analysis of the chemical space overlap and applicability domain (AD) of models built previously for twenty different toxicity endpoints showed that most of these models afforded high coverage (>90%) for all three classes of compounds analyzed herein. Only T. pyriformis models demonstrated lower coverage for drugs and pesticides (38% and 54%, respectively). These results show that, for the most part, historical QSAR models built with data available for different toxicity endpoints can be used for toxicity assessment of novel chemicals irrespective of the intended commercial use; however, the AD restriction is necessary to assure the expected prediction accuracy. Local models may need to be developed to capture chemicals that appear as outliers with respect to global models.
dc.identifier.citationALVES, Vinicius M. et al. Chemical toxicity prediction for major classes of industrial chemicals: is it possible to develop universal models covering cosmetics, drugs, and pesticides? Food and Chemical Toxicology, Amsterdam, v. 112, p. 526-534, 2018. DOI: 10.1016/j.fct.2017.04.008. Disponível em: https://www.sciencedirect.com/science/article/pii/S0278691517301771. Acesso em: 8 nov. 2024.
dc.identifier.doi10.1016/j.fct.2017.04.008
dc.identifier.issn0278-6915
dc.identifier.issne- 1873-6351
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0278691517301771
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentFaculdade de Farmácia - FF (RMG)
dc.rightsAcesso Restrito
dc.subjectCosmetics
dc.subjectDrugs
dc.subjectPesticides
dc.subjectChemical space
dc.subjectQSAR models
dc.subjectPrediction
dc.titleChemical toxicity prediction for major classes of industrial chemicals: is it possible to develop universal models covering cosmetics, drugs, and pesticides?
dc.typeArtigo

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