Studeis on the relationship between the structure and the toxicitye of nitrobenzene compound
WU Ya-ping · Acta Scientiae Circumstantiae · 2000
In this study,the topological indices Am(Aml,Am2,Am3)and molecular connectivity indices mχ t ,quantum\|chemical descriptors and the volumes of the 35 nitrobenzene compounds were calculated.The algorithm “Leaps and Bounds” was performed for selection of the variables and the multiregression was carried out with satisfactory results.The toxicity mechanisms were discussed.Furthermore,the quasi\|Newton neural networks were emplogyed;the results obtained were much better than that obtained by multiregression.