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Langeron, J.; Blondel, A.; Sayen, S.; Hénon, E.; Couderchet, M.; Guillon, E. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ. Sci. Pollut. Res. 2014, 21, 9727–9741.

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Langeron, J.; Blondel, A.; Sayen, S.; Hénon, E.; Couderchet, M.; Guillon, E. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ. Sci. Pollut. Res. 2014, 21, 9727–9741.

QDB archive DOI: 10.15152/QDB.193   DOWNLOAD

QsarDB content

Property logKdS1: Soil adsorption coefficient for soil 1 [log(l/kg)] i

Eq.5: Model for pesticides for soil 1

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 36 0.639 0.404

Property logKdS2: Soil adsorption coefficient for soil 2 [log(l/kg)] i

Eq.7: Model for pesticides for soil 2

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 34 0.676 0.326

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G.; Sild, S. Data for: Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. QsarDB repository, QDB.193. 2017. http://dx.doi.org/10.15152/QDB.193

  • Langeron, J.; Blondel, A.; Sayen, S.; Hénon, E.; Couderchet, M.; Guillon, E. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ. Sci. Pollut. Res. 2014, 21, 9727–9741. http://dx.doi.org/10.1007/s11356-014-2916-6

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dc.date.accessioned 2017-05-04T08:43:09Z
dc.date.available 2017-05-04T08:43:09Z
dc.date.issued 2017-05-04
dc.identifier.uri http://hdl.handle.net/10967/193
dc.identifier.uri http://dx.doi.org/10.15152/QDB.193
dc.description.abstract Forty pesticides were selected in function of their chemical families and their physico-chemical properties to represent a wide range of pesticide properties. Adsorption of these pesticides was studied on two soils by batch experiments. The two soils differed largely in organic matter and calcite contents. Distribution coefficient K(d) was determined for each pesticide on the two soils. Adsorption was higher for the soil having the highest organic matter content and the lowest calcite content. In order to identify pesticide properties governing retention, eight molecular descriptors were determined from three-dimensional (3D) structure of molecules. Class-specific quantitative structure properties relationship (QSPR) soil adsorption models using one and two parameters were developed from experimental K(d). Three properties seemed to influence most retention of pesticides: hydrophobicity, solubility, and polarisability. Models combining these properties were suggested and discussed.
dc.publisher Geven Piir
dc.publisher Sulev Sild
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Langeron, J.; Blondel, A.; Sayen, S.; Hénon, E.; Couderchet, M.; Guillon, E. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ. Sci. Pollut. Res. 2014, 21, 9727–9741.
qdb.property.endpoint 2. Environmental fate parameters 2.7. Adsorption/Desorption in soil en_US
qdb.descriptor.application Gaussian 09 en_US
bibtex.entry article en_US
bibtex.entry.author Langeron, J.
bibtex.entry.author Blondel, A.
bibtex.entry.author Sayen, S.
bibtex.entry.author Hénon, E.
bibtex.entry.author Couderchet, M.
bibtex.entry.author Guillon, E.
bibtex.entry.doi 10.1007/s11356-014-2916-6 en_US
bibtex.entry.journal Environ. Sci. Pollut. Res. en_US
bibtex.entry.number 16 en_US
bibtex.entry.pages 9727–9741 en_US
bibtex.entry.title Molecular properties affecting the adsorption coefficient of pesticides from various chemical families en_US
bibtex.entry.volume 21 en_US
bibtex.entry.year 2014
qdb.model.type Regression model (regression) en_US


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