Papa, Ester published the artcileStatistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow), Related Products of amides-buliding-blocks, the publication is Journal of Chemical Information and Modeling (2005), 45(5), 1256-1266, database is CAplus and MEDLINE.
The use of Quant. Structure-Activity Relationships in assessing the potential neg. effects of chems. plays an important role in ecotoxicol. (LC50)96h in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different mol. descriptors in the development of new statistically validated QSAR models to predict the aquatic toxicity of chems. classified according to their MOA and in a unique general model. The applied multiple linear regression approach (ordinary least squares) is based on theor. mol. descriptor variety (1D, 2D, and 3D, from DRAGON package, and some calculated logP). The best combination of modeling descriptors was selected by the Genetic Algorithm-Variable Subset Selection procedure. The robustness and the predictive performance of the proposed models was verified using both internal (cross-validation by LOO, bootstrap, Y-scrambling) and external statistical validations (by splitting the original data set into training and validation sets by Kohonen-artificial neural networks (K-ANN)). The model applicability domain (AD) was checked by the leverage approach to verify prediction reliability.
Journal of Chemical Information and Modeling published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Related Products of amides-buliding-blocks.
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