基于定量结构-性质关系预测非离子表面活性剂的临界胶束浓度
Prediction of critical micelle concentration of nonionic surfactants by a quantitative structure - property relationship.
作者信息
Mozrzymas Anna, Rózycka-Roszak Bozenns
机构信息
Department of Physics and Biophysics, Wrocław University of Environmental and Life Sciences, Poland.
出版信息
Comb Chem High Throughput Screen. 2010 Jan;13(1):39-44. doi: 10.2174/138620710790218195.
A quantitative structure - property relationship (QSPR) was used to predict the critical micelle concentration (cmc) of nonionic surfactants. The relation was developed for a diverse set of 23 nonionic surfactants (r = 0.99, F-test = 1042.5) employing the connectivity and valence connectivity indices only. The molecular connectivity indices were calculated for the whole molecule which was a simple and general approach.
采用定量结构-性质关系（QSPR）来预测非离子表面活性剂的临界胶束浓度（cmc）。该关系仅利用连接性指数和价连接性指数，针对23种不同的非离子表面活性剂建立（r = 0.99，F检验 = 1042.5）。分子连接性指数是针对整个分子计算的，这是一种简单且通用的方法。
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