Prediction of the Partition Coefficient between Adipose Tissue and Blood for Environmental Chemicals: From Single QSAR Models to an Integrated Approach.
QSAR
adipose tissue:blood partition coefficient
biological activity
integrated modelling
lipophilicity
Journal
Molecular informatics
ISSN: 1868-1751
Titre abrégé: Mol Inform
Pays: Germany
ID NLM: 101529315
Informations de publication
Date de publication:
03 2021
03 2021
Historique:
received:
06
04
2020
accepted:
07
09
2020
pubmed:
3
11
2020
medline:
6
10
2021
entrez:
2
11
2020
Statut:
ppublish
Résumé
The adipose tissue:blood partition coefficient is a key-endpoint to predict the pharmacokinetics of chemicals in humans and animals, since other organ:blood affinities can be estimated as a function of this parameter. We performed a search in the literature to select all the available rat in vivo data. This approach resulted into two improvements to existing models: a homogeneous definition of the endpoint and an expanded data collection. The resulting dataset was used to develop QSAR models as a function of linear and non-linear algorithms. Several applicability domain definitions were assessed and the definition corresponding to a good balance between performance and coverage was retained. We assessed the pertinence of combining single models into integrated approaches to increase the accuracy in predictions. The best integrated model outperformed the single models and it was characterized by an external mean absolute error (MAE) equal to 0.26, while preserving an adequate coverage (84 %). This performance is comparable to experimental variability and it highlights the pertinence of the integrated model.
Identifiants
pubmed: 33135856
doi: 10.1002/minf.202000072
doi:
Substances chimiques
Organic Chemicals
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2000072Informations de copyright
© 2020 Wiley-VCH GmbH.
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