Balaz Stefan
Department of Pharmaceutical Sciences, Albany College of Pharmacy and Health Sciences, Vermont Campus, Colchester, Vermont 05446, United States.
Mol Pharm. 2015 Apr 6;12(4):1330-4. doi: 10.1021/acs.molpharmaceut.5b00139. Epub 2015 Mar 27.
We used the solvatochromic correlation to explain the influence of characteristics of studied compounds on the partition coefficients (P) measured using n-hexadecane (C16) and the novel headgroup surrogate (diacetyl phosphatidylcholine, DAcPC), and compared them with those in other systems, including the C16/water (W) system. The comment analyzes why our correlation for the C16/W system has the standard deviation (SD) higher than that published previously. The main reason is that in our, much smaller, data set the measured P values are complemented by the P values predicted by a reliable, unrelated method. We believe that this approach is acceptable for the aforementioned comparison. We did not use just experimental values, as suggested in the comment, because the solvatochromic correlation, although exhibiting 35% reduction in the SD, was accompanied by a sign change of one of the regression coefficients. The recommended use of special solvatochromic solute characteristics for a few compounds and replacement of a predicted PC16/W value by the experimental value resulted in improved correlations. The observed differences between our correlation and those published in the comment and in a previous article do not affect our main conclusions regarding the solvation of solutes in the surrogates (DAcPC and C16) of intrabilayer strata.
我们利用溶剂化显色相关性来解释所研究化合物的特性对使用正十六烷（C16）和新型头基替代物（二乙酰磷脂酰胆碱，DAcPC）测量的分配系数（P）的影响，并将它们与其他体系中的分配系数进行比较，包括C16/水（W）体系。该评论分析了为什么我们的C16/W体系相关性的标准偏差（SD）高于先前发表的标准偏差。主要原因是在我们小得多的数据集中，测量的P值由一种可靠的、不相关的方法预测的P值补充。我们认为这种方法对于上述比较是可以接受的。我们没有像评论中建议的那样只使用实验值，因为溶剂化显色相关性虽然标准偏差降低了35%，但其中一个回归系数出现了符号变化。对于少数化合物，推荐使用特殊的溶剂化显色溶质特性，并将预测的PC16/W值替换为实验值，从而改善了相关性。我们的相关性与评论和先前一篇文章中发表的相关性之间观察到的差异，并不影响我们关于溶质在双层内各层替代物（DAcPC和C16）中的溶剂化作用的主要结论。
