AI Article Synopsis
- * The study created QSAR models using both existing literature and new experimental data, focusing on chemical properties such as the octanol/water partition coefficient and molecular orbital energies.
- * Results suggest that toxicity data from Daphnia magna can successfully predict toxicity in fish, allowing researchers to estimate the toxicity of various compounds without extensive animal testing—83 candidate chemicals were identified from a larger database for further evaluation using these QSAR models.
Article Abstract
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 Daphniamagna 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, logK(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
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http://dx.doi.org/10.1016/j.chemosphere.2009.01.081 DOI Listing Publication Analysis
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