The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models
Jazyk angličtina Země Nizozemsko Médium print-electronic
Typ dokumentu časopisecké články
PubMed
31096349
DOI
10.1016/j.scitotenv.2018.12.439
PII: S0048-9697(18)35335-X
Knihovny.cz E-zdroje
- Klíčová slova
- CORAL software, Environmental risk, Index of ideality of correlation, OECD principles, QSPR/QSAR, Toxicity,
- MeSH
- chemické látky znečišťující vodu toxicita MeSH
- chemické modely * MeSH
- kvantitativní vztahy mezi strukturou a aktivitou * MeSH
- metoda Monte Carlo MeSH
- monitorování životního prostředí metody MeSH
- Publikační typ
- časopisecké články MeSH
- Názvy látek
- chemické látky znečišťující vodu 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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