Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors
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| Title: | Predicting the NO |
|---|---|
| Authors: | Gramatica, P. paola.gramatica@uninsubria.it, Pilutti, P.1, Papa, E.1 |
| Source: | Atmospheric Environment. 2003, Vol. 37 Issue 22, p3115. 10p. |
| Subjects: | Environmental degradation, Nitrate minerals, Regression analysis |
| Abstract: | The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable subset selection procedure. The proposed model, calculated on a limited subset of compounds selected by a D-optimal experimental design and checked for reliability and robustness, has good predictivity, verified by internal ( |
| Copyright of Atmospheric Environment is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 10435728 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Predicting the NO<subscript>3</subscript> radical tropospheric degradability of organic pollutants by theoretical molecular descriptors – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Gramatica%2C+P%2E%22">Gramatica, P.</searchLink><i> paola.gramatica@uninsubria.it</i><br /><searchLink fieldCode="AR" term="%22Pilutti%2C+P%2E%22">Pilutti, P.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Papa%2C+E%2E%22">Papa, E.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Atmospheric+Environment%22">Atmospheric Environment</searchLink>. 2003, Vol. 37 Issue 22, p3115. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Environmental+degradation%22">Environmental degradation</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrate+minerals%22">Nitrate minerals</searchLink><br /><searchLink fieldCode="DE" term="%22Regression+analysis%22">Regression analysis</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable subset selection procedure. The proposed model, calculated on a limited subset of compounds selected by a D-optimal experimental design and checked for reliability and robustness, has good predictivity, verified by internal (<f>QLMO2=89.6%</f>) and “external” validation (<f>QEXT2=95.7%</f>). The model applicability domain was always verified by the leverage approach in order to propose reliable predicted data. The average root-mean square error for the prediction of <f>log kNO3</f> was 0.57, similar to (and even smaller than) the typical experimental error range. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Atmospheric Environment is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/S1352-2310(03)00293-0 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 3115 Subjects: – SubjectFull: Environmental degradation Type: general – SubjectFull: Nitrate minerals Type: general – SubjectFull: Regression analysis Type: general Titles: – TitleFull: Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Gramatica, P. – PersonEntity: Name: NameFull: Pilutti, P. – PersonEntity: Name: NameFull: Papa, E. IsPartOfRelationships: – BibEntity: Dates: – D: 11 M: 07 Text: 2003 Type: published Y: 2003 Identifiers: – Type: issn-print Value: 13522310 Numbering: – Type: volume Value: 37 – Type: issue Value: 22 Titles: – TitleFull: Atmospheric Environment Type: main |
| ResultId | 1 |
