Correlations of Molecular Connectivity Indices with Toxicities of Organic Nitriles
Gordon G. Cash · ACS symposium series · 1993
This investigation attempted, with partial success, to improve upon results of published quantitative structure activity relationships for 26 organic nitriles. Specifically, molecular connectivity indices and principal component scores derived from them were used in place of more difficultly computed parameters to predict acute toxicities. Many good correlations were discovered for subsets of the data, but a predictive equation generally applicable to the gamut of organic nitriles was not found.