The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models
Language English Country Netherlands Media print-electronic
Document type Journal Article
PubMed
31096349
DOI
10.1016/j.scitotenv.2018.12.439
PII: S0048-9697(18)35335-X
Knihovny.cz E-resources
- Keywords
- CORAL software, Environmental risk, Index of ideality of correlation, OECD principles, QSPR/QSAR, Toxicity,
- MeSH
- Water Pollutants, Chemical toxicity MeSH
- Models, Chemical * MeSH
- Quantitative Structure-Activity Relationship * MeSH
- Monte Carlo Method MeSH
- Environmental Monitoring methods MeSH
- Publication type
- Journal Article MeSH
- Names of Substances
- Water Pollutants, Chemical MeSH
Acetylcholinesterase (AChE) inhibitors, dihydrofolate reductase inhibitors (DHFR), Toxicity in Tetrahymena pyriformis (TP), Acute Toxicity in fathead minnow (TFat), Water solubility (WS), and Acute Aquatic Toxicity in Daphnia magna (DM) are examined as endpoints to establish quantitative structure - property/activity relationships (QSPRs/QSARs). The Index of Ideality of Correlation (IIC) is a measure of predictive potential. The IIC has been studied in a few recent works. The comparison of models for the six endpoints above confirms that the index can be a useful tool for building up and validation of QSPR/QSAR models. All examined endpoints are important from an ecologic point of view. The diversity of examined endpoints confirms that the IIC is real criterion of the predictive potential of a model.
Istituto di Ricerche Farmacologiche Mario Negri IRCCS Milano Italy
University of Niš Faculty of Medicine Department of Chemistry Niš Serbia
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