{"title":"用于生态影响研究的碳纳米管吸收有机污染物的纳米QSPR模型的评估","authors":"Alla P. Toropova, Andrey A. Toropov","doi":"10.1016/j.md.2016.03.003","DOIUrl":null,"url":null,"abstract":"<div><p><span>Adsorption of organic contaminants on carbon nanotubes is a critical ecological criterion. Consequently, a predictive model for this endpoint is useful from the point of view of ecological risk assessment. Quantitative Structure–Property Relationships (QSPRs) built by the CORAL software package (</span><span>http://www.insilico.eu/coral</span><svg><path></path></svg>) are used to develop predictive models for adsorption (log<!--> <em>K</em><sub>∞</sub>) of organic contaminants by multi-walled carbon nanotubes (MWCNTs). The statistical characteristics of a CORAL model for external validation are: <em>n</em> <!-->=<!--> <!-->30; <em>r</em><sup>2</sup> <!-->=<!--> <!-->0.8878; and RMSE<!--> <!-->=<!--> <!-->0.475 (mg/g). The probabilistic scheme of the definition of the domain of applicability for the CORAL models are suggested and the practical aspects of using the CORAL software are discussed.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"4 ","pages":"Pages 22-28"},"PeriodicalIF":0.0000,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2016.03.003","citationCount":"6","resultStr":"{\"title\":\"Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies\",\"authors\":\"Alla P. Toropova, Andrey A. Toropov\",\"doi\":\"10.1016/j.md.2016.03.003\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><span>Adsorption of organic contaminants on carbon nanotubes is a critical ecological criterion. Consequently, a predictive model for this endpoint is useful from the point of view of ecological risk assessment. Quantitative Structure–Property Relationships (QSPRs) built by the CORAL software package (</span><span>http://www.insilico.eu/coral</span><svg><path></path></svg>) are used to develop predictive models for adsorption (log<!--> <em>K</em><sub>∞</sub>) of organic contaminants by multi-walled carbon nanotubes (MWCNTs). The statistical characteristics of a CORAL model for external validation are: <em>n</em> <!-->=<!--> <!-->30; <em>r</em><sup>2</sup> <!-->=<!--> <!-->0.8878; and RMSE<!--> <!-->=<!--> <!-->0.475 (mg/g). The probabilistic scheme of the definition of the domain of applicability for the CORAL models are suggested and the practical aspects of using the CORAL software are discussed.</p></div>\",\"PeriodicalId\":100888,\"journal\":{\"name\":\"Materials Discovery\",\"volume\":\"4 \",\"pages\":\"Pages 22-28\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.md.2016.03.003\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Discovery\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352924516300047\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Discovery","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352924516300047","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies
Adsorption of organic contaminants on carbon nanotubes is a critical ecological criterion. Consequently, a predictive model for this endpoint is useful from the point of view of ecological risk assessment. Quantitative Structure–Property Relationships (QSPRs) built by the CORAL software package (http://www.insilico.eu/coral) are used to develop predictive models for adsorption (log K∞) of organic contaminants by multi-walled carbon nanotubes (MWCNTs). The statistical characteristics of a CORAL model for external validation are: n = 30; r2 = 0.8878; and RMSE = 0.475 (mg/g). The probabilistic scheme of the definition of the domain of applicability for the CORAL models are suggested and the practical aspects of using the CORAL software are discussed.
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