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Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors

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Title: Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors
Authors: Corradi, M., Gramatica, P., Consonni, V.
Source: Chemosphere. Sep2000, Vol. 41 Issue 5, p763. 0p.
Subjects: Pesticides, Soils, Modeling (Sculpture), Analytical chemistry
Abstract: Soil sorption coefficients (KOC) of 185 non-ionic organicheterogeneous pesticides have been studied searching for quantitative structure-property relationships (QSPRs). The chemical description of pesticide structure has been made in terms of some molecular descriptors: count descriptors, topological indices, information indices, fragment-based descriptors and weighted holistic invariant molecular (WHIM) descriptors; these last are statistical indices describing size, shape, symmetry and atom distribution of molecules in the three-dimensional space. Three new topological indices derived from the electrotopological state indices of Kier and Hall were proposed. Multiple linear regression analysis was performed after previous selection of the descriptors mostly correlated to the response by Genetic Algorithms. The obtained results confirm the capability of the proposed approach to give predictive models for one of the most important partitionproperties, such as soil sorption coefficient (KOC). [ABSTRACT FROM AUTHOR]
Copyright of Chemosphere 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
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Header DbId: egs
DbLabel: Engineering Source
An: 8357188
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors
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  Data: <searchLink fieldCode="AR" term="%22Corradi%2C+M%2E%22">Corradi, M.</searchLink><br /><searchLink fieldCode="AR" term="%22Gramatica%2C+P%2E%22">Gramatica, P.</searchLink><br /><searchLink fieldCode="AR" term="%22Consonni%2C+V%2E%22">Consonni, V.</searchLink>
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  Data: <searchLink fieldCode="JN" term="%22Chemosphere%22">Chemosphere</searchLink>. Sep2000, Vol. 41 Issue 5, p763. 0p.
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  Data: <searchLink fieldCode="DE" term="%22Pesticides%22">Pesticides</searchLink><br /><searchLink fieldCode="DE" term="%22Soils%22">Soils</searchLink><br /><searchLink fieldCode="DE" term="%22Modeling+%28Sculpture%29%22">Modeling (Sculpture)</searchLink><br /><searchLink fieldCode="DE" term="%22Analytical+chemistry%22">Analytical chemistry</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Soil sorption coefficients (KOC) of 185 non-ionic organicheterogeneous pesticides have been studied searching for quantitative structure-property relationships (QSPRs). The chemical description of pesticide structure has been made in terms of some molecular descriptors: count descriptors, topological indices, information indices, fragment-based descriptors and weighted holistic invariant molecular (WHIM) descriptors; these last are statistical indices describing size, shape, symmetry and atom distribution of molecules in the three-dimensional space. Three new topological indices derived from the electrotopological state indices of Kier and Hall were proposed. Multiple linear regression analysis was performed after previous selection of the descriptors mostly correlated to the response by Genetic Algorithms. The obtained results confirm the capability of the proposed approach to give predictive models for one of the most important partitionproperties, such as soil sorption coefficient (KOC). [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chemosphere 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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      – Code: eng
        Text: English
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      – SubjectFull: Pesticides
        Type: general
      – SubjectFull: Soils
        Type: general
      – SubjectFull: Modeling (Sculpture)
        Type: general
      – SubjectFull: Analytical chemistry
        Type: general
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      – TitleFull: Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors
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            NameFull: Gramatica, P.
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              M: 09
              Text: Sep2000
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              Y: 2000
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