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Comparative QSTR Study Using Semi-Empirical and First Principle Methods Based Descriptors for Acute Toxicity of Diverse Organic Compounds to the Fathead Minnow
Several quantum-mechanics-based descriptors were derived for a diverse set of 48 organic compounds using AM1, PM3, HF/6-31+G, and DFT-B3LYP/6-31+G (d) level of the theory. LC(50) values of acute toxicity of the compounds were correlated to the fathead minnow and predicted using calculated descriptor...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Molecular Diversity Preservation International (MDPI)
2008
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3871804/ http://dx.doi.org/10.3390/ijms8121265 |