| Autor: |
R. Katritzky, Alan, B. Tatham, Douglas, Maran, Uko |
| Zdroj: |
Journal of Chemical Information and Modeling; September 2001, Vol. 41 Issue: 5 p1162-1176, 15p |
| Abstrakt: |
Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata(guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R2 0.96, and a five-parameter correlation was found for class 2 toxins with R2 0.92. A five-parameter correlation for class 3 toxins had R2 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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