2020
DOI: 10.1007/978-1-0716-0150-1_19
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Ecotoxicological QSARs of Mixtures

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Cited by 6 publications
(5 citation statements)
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“…Concentration addition (CA) and independent action (IA) are commonly used component-based approaches for the prediction of combined toxicity of chemical mixtures. , We further investigated the CA and IA models of mixed antibiotics p EC 30 and p EC 50 at five exposure times for comparison with the QSAR model, as shown in Figure S4. In Figure , we compared the R 2 and RMSE among the QSAR, CA, and IA models: the R 2 for the QSAR, CA, and IA models was 0.818–0.913, 0.628–0.810, and 0.654–0.792, respectively, and the RMSE was 0.102–0.190, 0.190–0.242, and 0.212–0.250, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…Concentration addition (CA) and independent action (IA) are commonly used component-based approaches for the prediction of combined toxicity of chemical mixtures. , We further investigated the CA and IA models of mixed antibiotics p EC 30 and p EC 50 at five exposure times for comparison with the QSAR model, as shown in Figure S4. In Figure , we compared the R 2 and RMSE among the QSAR, CA, and IA models: the R 2 for the QSAR, CA, and IA models was 0.818–0.913, 0.628–0.810, and 0.654–0.792, respectively, and the RMSE was 0.102–0.190, 0.190–0.242, and 0.212–0.250, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…At present, more than 3,000 molecular descriptors have been defined and applied to QSAR models to predict group biotoxicity. Choose distinct indicators when adopting the QSAR model that will affect the validity of the predicted results, therefore the preparation of the indicators is the key to the construction (Khan et al, 2020 ). Among abundant kinds of indicators, the partition coefficient of a chemical between n -octanol and water is supposed to be the most effective indicator (Tichy et al, 2008 ).…”
Section: Methods Of Concentration Addition and Independence Actionmentioning
confidence: 99%
“…As illustrated in chapters 2 and 4, the vast majority of QSAR models available in the literature is designed for predicting properties of single chemicals (e.g. VEGA-HUB, OECD QSAR Toolbox) and are not designed to predict combined effects of multiple chemicals so-called "mixtures" (Khan et al, 2020;Carnesecchi et al, 2020a). In the real world, combined exposure to multiple chemicals is more frequent than exposure to single subst ances (Drakvik et al, 2020;Escher et al, 2020;Crépet et al, 2013;Mitchell et al, 2017;.…”
Section: Discussionmentioning
confidence: 99%
“…Nonetheless, the majority of QSAR models available to date are designed for predicting (missing) information on single chemicals (e.g. VEGA-HUB in silico platform), thus not accounting for chemical mixtures toxicity and limiting their use to one-byone compound assessment (Khan et al, 2020;Carnesecchi et al, 2020a,b;Benfenati et al, 2017).…”
Section: Towards New Approach Methodologies In Chemical Risk Assessmentmentioning
confidence: 99%
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