Ecotoxicity interspecies QAAR models from daphnia toxicity of Pharmaceuticals and Personal Care Products

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Supporting information of

Ecotoxicity interspecies QAAR models from daphnia toxicity of Pharmaceuticals and Personal Care Products

Alessandro Sangion* and Paola Gramatica

QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese,

Italy

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Content of Sheets:

Case 1: D.magna-O.mykiss: Type, CAS, SMILES, Experimental Toxicities, Predicted response (Simple Linear Regression with/without outliers and Multiple Linear Regression), Hat, Molecular descriptors and Splitting schemes

Case 2: D.manga-P.promelas: Type, CAS, SMILES, Experimental Toxicities, Predicted response (Simple Linear Regression with/without outliers and Multiple Linear Regression), Hat, Molecular descriptors and Splitting schemes

Case 3: P.promelas-O.mykiss: Type, CAS, SMILES, Experimental Toxicities, Predicted response (Simple Linear Regression with/without outliers and Multiple Linear Regression), Hat, Molecular descriptors and Splitting schemes

Case 4: O.mykiss-P.promelas: Type, CAS, SMILES, Experimental Toxicities, Predicted response (Simple Linear Regression with/without outliers and Multiple Linear Regression) , Hat, Molecular descriptors and Splitting schemes

Available at: http://dx.doi.org/10.1080/1062936X.2016.1233139

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pLC50 (96h)O.mykiss OSt = 1.29 + 0.79pEC50D.magna -1.38GATS1e

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pLC50 (96h)O.mykiss ORe = 1.40 + 0.74pEC50D.magna -1.5GATS1e

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pLC50 (96h)O.mykiss Rnd= 1.74 + 0.78pEC50D.magna -1.8GATS1e

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pLC50 (96h)O.mykiss = 1.14 + 0.8pEC50D.magna -1.21GATS1e

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pLC50 (96h)P.promelas OSt= -0.41 + 0.91pEC50D.magna 0.002ATS4s

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pLC50 (96h)P.promelas ORe= -0.36 + 0.85pEC50D.magna 0.003ATS4s

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pLC50 (96h)P.promelas Rnd= -0.39 + 0.9pEC50D.magna 0.002ATS4s

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pLC50 (96h)P.promelas = -0.33 + 0.88pEC50D.magna 0.002ATS4s

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pLC50 (96h)O.mykiss = -2.86 + 0.85pEC50P.promelas + 0.06AATSC0v

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pLC50 (96h)P.promelas OSt = -0.22 + 0.9pEC50O.mykiss + 0.38AATS7p

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pLC50 (96h)P.promelas Rnd = -2.8 + 0.9pEC50O.mykiss + 0.5AATS7p

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pLC50 (96h)P.promelas ORe = -0.38 + 0.96pEC50O.mykiss + 0.51AATS7p

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pLC50 (96h)P.promelas = -0.18 + 0.9pEC50O.mykiss + 0.4AATS7p

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Paper II

Paper IV

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Ecotoxicity interspecies QAAR models from daphnia toxicity of Pharmaceuticals and Personal Care Products