A Novel Connectivity Index for QSPR/QSAR Study of Alcohol
Yu Xun · Chemical Researches · 2002
Based on the molecular topological theory, a novel molecular connectivity index n χ z s introduced for the study on some isomeric alcohol compound the water solubility S w, partition coefficients K ow and biological toxicity (activity) -LC 50 . This research indicates that, for the above water solubility S w, partition conefficients K ow and biological toxicity (activity) -LC 50 ., there is a good linear between n χ z and -lg S w, lg k ow and -LC 50 the related equation is established. With this new method, the correlation are excellent the calculation is convenient; the result is accurate and of clear physical significance.