The system of self-consistent models for pesticide toxicity to Daphnia magna
Quantitative structure-property/activity relationships (QSPRs/QSARs) are a tool of modern theoretical and computational chemistry. The self-consistent model system is both a method to build up a group of QSPR/QSAR models and an approach to checking the reliability of these models. Here, a group of models of pesticide toxicity toward Daphnia magna for different distributions into training and test sub-sets is compared. This comparison is the basis for formulating the system of self-consistent models. The so-called index of the ideality of correlation (IIC) has been used to improve the above models' predictive potential of pesticide toxicity. The predictive potential of the suggested models should be classified as high since the average value of the determination coefficient for the validation sets is 0.841, and the dispersion is 0.033 (on all five models). The best model (number 4) has an average determination coefficient of 0.89 for the external validation sets (related to all five splits).
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:33 |
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| Enthalten in: |
Toxicology mechanisms and methods - 33(2023), 7 vom: 11. Sept., Seite 578-583 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Toropov, Andrey A [VerfasserIn] |
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| Links: |
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| Themen: |
CORAL software |
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| Anmerkungen: |
Date Completed 28.08.2023 Date Revised 28.08.2023 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1080/15376516.2023.2197487 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM354975110 |
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| 520 | |a Quantitative structure-property/activity relationships (QSPRs/QSARs) are a tool of modern theoretical and computational chemistry. The self-consistent model system is both a method to build up a group of QSPR/QSAR models and an approach to checking the reliability of these models. Here, a group of models of pesticide toxicity toward Daphnia magna for different distributions into training and test sub-sets is compared. This comparison is the basis for formulating the system of self-consistent models. The so-called index of the ideality of correlation (IIC) has been used to improve the above models' predictive potential of pesticide toxicity. The predictive potential of the suggested models should be classified as high since the average value of the determination coefficient for the validation sets is 0.841, and the dispersion is 0.033 (on all five models). The best model (number 4) has an average determination coefficient of 0.89 for the external validation sets (related to all five splits) | ||
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| 700 | 1 | |a Roncaglioni, Alessandra |e verfasserin |4 aut | |
| 700 | 1 | |a Benfenati, Emilio |e verfasserin |4 aut | |
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