芳烃醇/水分配系数及水溶性的定量预测  

Quantitative Prediction of the N-octanol/Water Partition Coefficient and Aqueous Solubility of Aromatic Hydrocarbons

作　　者：谢善梅[1] 

机构地区：[1]湖南人文科技学院,湖南娄底417000

出　　处：《湖南人文科技学院学报》2007年第4期9-12,共4页Journal of Hunan University of Humanities,Science and Technology

摘　　要：用基于边度的连接性指数(0χE)及碳原子数(N)对44个多环芳烃的醇/水分配系数(lgP)和43个芳烃的水溶性(-lgS)建立定量结构-性质相关(QSPR)模型,分别得到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%),相关结果明显优于文献值。对训练集的交叉验证和对测试集的计算结果表明,模型不仅具有良好的稳定性,而且具有较强的预测能力。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 ＋ 0.9726^0χE（R^2=0.9986, RMS=0.036, ARD=0.49%） 和-lgS = -1.1268 ＋ 0.3550N ＋ 0. 1821^0χE（R^2 = 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.

关 键 词：基于边度的连接性指数(^0χE) 醇/水分配系数(lgP) 水溶性(-lgS) 芳烃 定量结构-性质相关(QSPR) 

分 类 号：O621.25[理学—有机化学]