Quantitative Prediction of the N-octanol/Water Partition Coefficient and Aqueous Solubility of Aromatic Hydrocarbons
Xie Shan-mei · Journal of Hunan Institute of Humanities, Science and Technology · 2007
Two molecular descriptors,the connectivity index based on the edge degree(0χE) and the number of carbons(N) were employed to build quantitative structure-property relationship(QSPR) models for the n-octanol/water partition coefficient(lgP) of 44 polyaromatic and the aqueous solubility(-lgS) of 43 aromatic hydrocarbons.The models were as follows,lgP = 0.1295-0.2310N + 0.97260χE(R2=0.9986,RMS=0.036,ARD=0.49%) 和-lgS =-1.1268 + 0.3550N + 0.18210χE(R2=0.9640,RMS=0.24,ARD=4.20%),respectively,the performances of which were superior to those of the literatures.The cross validation for the training set and the prediction for the test set indicated that these two models were of both the good stability and the powerful predictive ability.