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.

QsarDB Repository

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 ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining390.8080.344
Validation setexternal validation60.8510.295

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

Metadata

Show full item record

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.
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.
URI:http://hdl.handle.net/10967/157
http://dx.doi.org/10.15152/QDB.157
Date:2015-05-28


Files in this item

NameDescriptionFormatSizeView
2012EES13.qdb.zipConsensus model for toxicity of acetylcholinesterase inhibitors to honeybeesapplication/zip17.21KbView/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record