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Dulin, F.; Halm-Lemeille, M.-P.; Lozano, S.; Lepailleur, A.; Sopkova-de Oliveira Santos, J.; Rault, S.; Bureau, R. Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors. Ecotoxicol. Environ. Saf. 2012, 79, 13–21.

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Dulin, F.; Halm-Lemeille, M.-P.; Lozano, S.; Lepailleur, A.; Sopkova-de Oliveira Santos, J.; Rault, S.; Bureau, R. Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors. Ecotoxicol. Environ. Saf. 2012, 79, 13–21.

QDB archive DOI: 10.15152/QDB.157   DOWNLOAD

QsarDB content

Property pLD50: 48-h Honeybee toxicity as -log(LD50) [log(bee/micromol)] i

Tab1_Consensus: MLR consensus model i

Regression model ensemble (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 39 0.808 0.344
Validation set external validation 6 0.851 0.295

Citing

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

  • Kahn, I. Data for: Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors. QsarDB repository, QDB.157. 2015. http://dx.doi.org/10.15152/QDB.157

  • Dulin, F.; Halm-Lemeille, M.-P.; Lozano, S.; Lepailleur, A.; Sopkova-de Oliveira Santos, J.; Rault, S.; Bureau, R. Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors. Ecotoxicol. Environ. Saf. 2012, 79, 13–21. http://dx.doi.org/10.1016/j.ecoenv.2012.01.007

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dc.date.accessioned 2015-05-27T21:08:11Z
dc.date.available 2015-05-27T21:08:11Z
dc.date.issued 2015-05-28
dc.identifier.uri http://hdl.handle.net/10967/157
dc.identifier.uri http://dx.doi.org/10.15152/QDB.157
dc.description.abstract The widespread use of different pesticides generates adverse effects on non target organisms like honeybees. Organophosphorous and carbamates kill honeybees through the inactivation of acetylcholinesterase (AChE), thereby interfering with nerve signaling and function. For this class of pesticides, it is fundamental to understand the relationship between their structures and the contact toxicity for honeybees. A Quantitative Structure–Activity Relationship (QSAR) study was carried out on 45 derivatives by a genetic algorithm approach starting from more than 2500 descriptors. In parallel, a new 3D model of AChE associated to honeybees was defined. Physicochemical properties of the receptor and docking studies of the derivatives allow understanding the meaningful of three descriptors and the implication of several amino acids in the overall toxicity of the pesticides.
dc.publisher Iiris Kahn
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Dulin, F.; Halm-Lemeille, M.-P.; Lozano, S.; Lepailleur, A.; Sopkova-de Oliveira Santos, J.; Rault, S.; Bureau, R. Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors. Ecotoxicol. Environ. Saf. 2012, 79, 13–21.
qdb.property.endpoint 3. Ecotoxic effects 3.13. Toxicity to honeybees en_US
qdb.property.species Apis mellifera (Honeybee) en_US
qdb.descriptor.application DMol3 en_US
qdb.descriptor.application DRAGON 5.5 en_US
bibtex.entry article en_US
bibtex.entry.author Dulin, F.
bibtex.entry.author Halm-Lemeille, M.-P.
bibtex.entry.author Lozano, S.
bibtex.entry.author Lepailleur, A.
bibtex.entry.author Sopkova-de Oliveira Santos, J.
bibtex.entry.author Rault, S.
bibtex.entry.author Bureau, R.
bibtex.entry.doi 10.1016/j.ecoenv.2012.01.007 en_US
bibtex.entry.journal Ecotoxicol. Environ. Saf. en_US
bibtex.entry.month May
bibtex.entry.pages 13–21 en_US
bibtex.entry.title Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors en_US
bibtex.entry.volume 79 en_US
bibtex.entry.year 2012
qdb.model.type Regression model ensemble (regression) en_US


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