NDLI: Molecular properties affecting the adsorption coefficient of phenylurea herbicides

Content Provider	Springer Nature Link
Author	Blondel, Alodie Langeron, Julie Sayen, Stéphanie Hén, Eric Couderchet, Michel Guillon, Emmanuel
Copyright Year	2013
Abstract	The adsorption of 12 pesticides of the phenylurea family was studied by batch experiments in order to determine the adsorption coefficient, K $_{d}$. The study was conducted in two soils chosen for their differences in organic matter and calcite contents. K $_{d}$ pesticide adsorption coefficients were higher for soil S1 than for soil S2 due to the presence of a higher organic matter content and a lower calcite content in soil S1. To identify pesticide properties governing retention, 18 molecular descriptors were considered. Class-specific quantitative structure–property relationship (QSPR) soil sorption models using one, two, and three descriptors were developed from our experimental data using linear regressions. One of the aims of this work was to check whether QSPR models that did not include literature values of K $_{ow}$ were able to predict K $_{d}$ coefficients in satisfactory agreement with our experimental data. The influence of the level of theory in determining K $_{ow}$ and polarisability predictors on the predictive performance of the model was also examined by comparing quantum chemistry and empirical (QikProp) approaches. The one-descriptor model using “quantum” polarisability α was found to perform almost as well as or better than the other models.
Starting Page	6266
Ending Page	6281
Page Count	16
File Format	PDF
ISSN	09441344
Journal	Environmental Science and Pollution Research
Volume Number	20
Issue Number	9
e-ISSN	16147499
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-04-16
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Soil Adsorption Hydrophobicity K $_{ow}$ Polarisability Molecular descriptors DFT K $_{d}$ Environment Environmental Chemistry Ecotoxicology Environmental Health Atmospheric Protection/Air Quality Control/Air Pollution Waste Water Technology Water Pollution Control Water Management Aquatic Pollution
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Health, Toxicology and Mutagenesis Pollution Medicine

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