Quantitative structure-activity relationship modeling of the toxicity of organothiophosphate pesticides to Daphnia magna and Cyprinus carpio

Autor: Jacques Vervoort, Albertinka J. Murk, Ivonne M.C.M. Rietjens, Tamas Griff, Tingting Du, Elton Zvinavashe, Hans H. J. van den Berg, Ans E. M. F. Soffers
Rok vydání: 2009
Předmět:
Quantitative structure–activity relationship
Carps
AFSG Stafafdelingen (WUATV)
Environmental Engineering
qsar models
Health
Toxicology and Mutagenesis
Daphnia magna
Quantitative Structure-Activity Relationship
Biochemie
Toxicology
Models
Biological
Biochemistry
Aquatic toxicology
Molecular descriptor
Toxicity Tests
Acute
Animals
Environmental Chemistry
Toxicologie
fish
validation
chemistry.chemical_classification
Organothiophosphate
WIMEK
biology
Pesticide Residues
Public Health
Environmental and Occupational Health
Organothiophosphorus Compounds
organophosphorus
General Medicine
General Chemistry
biology.organism_classification
Pollution
AFSG Staff Departments (WUATV)
Wageningen Marine Research
Acute toxicity
reduce
Daphnia
Models
Chemical
chemistry
Toxicity
Biological system
Water Pollutants
Chemical
aquatic toxicity
insecticides
Applicability domain
Zdroj: Chemosphere, 75(11), 1531-1538
Chemosphere 75 (2009) 11
ISSN: 0045-6535
1531-1538
DOI: 10.1016/j.chemosphere.2009.01.081
Popis: Within the REACH regulatory framework in the EU, quantitative structure-activity relationships (QSAR) models are expected to help reduce the number of animals used for experimental testing. The objective of this study was to develop QSAR models to describe the acute toxicity of organothiophosphate pesticides to aquatic organisms. Literature data sets for acute toxicity data of organothiophosphates to fish and one data set from experiments with 15 organothiophosphates on Daphnia magna performed in the present study were used to establish QSARs based on quantum mechanically derived molecular descriptors. The logarithm of the octanol/water partition coefficient, log K-ow. the energy of the lowest unoccupied molecular orbital, E-lumo, and the energy of the highest occupied molecular orbital, E-homo were used as descriptors. Additionally, it was investigated if toxicity data for the invertebrate D. magna could be used to build a QSAR model to predict toxicity to fish. Suitable QSAR models (0.80
Databáze: OpenAIRE
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