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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

Compounds: 36 | Models: 1 | Predictions: 1

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

Compounds: 34 | Models: 1 | Predictions: 1

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

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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.
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.
URI: http://hdl.handle.net/10967/193
http://dx.doi.org/10.15152/QDB.193
Date: 2017-05-04


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