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. 2018 Oct 17;3(10):13374–13386. doi: 10.1021/acsomega.8b01834

Table 2. List of Compounds That Are Outliers and Outside AD in Different QSPR Models.

model no. training set (outlier) test set (outside AD)
model 1 poly(oxymethylene), polyethylene, poly(N-vinyl carbazole), poly(pentabromophenyl methacrylate), polysulfone resin.  
model 2 polysulfone resin  
model 3 poly(tetrafluoroethylene), poly(methyl 3,3,3-trifluoropropyl siloxane), poly(chlorotrifluoroethylene), poly(vinylidene fluoride), poly(2-bromo-4-trifluoromethyl styrene), poly(N-vinyl carbazole), cellulose nitrate, cellulose, polysulfone resin. poly(hexafluoropropylene oxide), poly(2-vinylnaphthalene)
model 4 poly(methyl hydrosiloxane), poly(dimethylsiloxane), poly(methyl octadecylsiloxane), poly(methyl hexylsiloxane), poly(methyl octylsiloxane), poly(methyl hexadecylsiloxane), poly(methyl tetradecylsiloxane), poly(acryloxypropyl methylsiloxane), poly(dicyanopropylsiloxane), poly(mercaptopropyl methylsiloxane), poly(methyl phenylsiloxane), poly(methyl m-chlorophenylethylsiloxane), poly(dimethylsiloxane-co-diphenylsiloxane) poly(methyl m-chlorophenylsiloxane)