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A diverse set of 154 chemicals that included US Food and Drug Administration–regulated compounds tested for their aquatic toxicity in Daphnia magna were modeled by a 3‐dimensional quantitative spectral data–activity relationship (3D‐QSDAR). Two distinct algorithms, partial least squares (PLS) and Tanimoto similarity‐based k‐nearest neighbors (KNN), were used to process bin occupancy descriptor matrices...
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