Prediction of fathead minnow acute toxicity of organic compounds from molecular structure.

@article{Eldred1999PredictionOF,
  title={Prediction of fathead minnow acute toxicity of organic compounds from molecular structure.},
  author={D V Eldred and C L Weikel and Peter C. Jurs and Klaus L. E. Kaiser},
  journal={Chemical research in toxicology},
  year={1999},
  volume={12 7},
  pages={670-8}
}
Interest in the prediction of toxicity without the use of experimental data is growing, and quantitative structure-activity relationship (QSAR) methods are valuable for such predictions. A QSAR study of acute aqueous toxicity of 375 diverse organic compounds has been developed using only calculated structural features as independent variables. Toxicity is expressed as -log(LD(50)) with the units -log(millimoles per liter) and ranges from -3 to 6. Multiple linear regression and computational… CONTINUE READING

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