Lenca Nicole, Atapattu Sanka N, Poole Colin F
Department of Chemistry, Wayne State University, Detroit, MI 48202, USA.
CanAm Bioresearch Inc., Winnipeg, MB R3T 0P4, Canada.
J Chromatogr A. 2017 Dec 1;1526:13-22. doi: 10.1016/j.chroma.2017.10.037. Epub 2017 Oct 16.
Retention factors obtained by gas chromatography and reversed-phase liquid chromatography on varied columns and partition constants in different liquid-liquid partition systems are used to estimate WSU descriptor values for 36 anilines and N-heterocyclic compounds, 13 amides and related compounds, and 45 phenols and alcohols. These compounds are suitable for use as calibration compounds to characterize separation systems covering the descriptor space E=0.2-3, S=0.4-2.1, A=0-1.5, B=0.1-1.5, L=2.5-10.0 and V=0.5-2.2. Hydrogen-bonding properties are discussed in terms of structure, the possibility of induction effects, intramolecular hydrogen bonding and steric factors for anilines, amides, phenols and alcohols. The relationship between these parameters and observed descriptor values are difficult to predict from structure but facilitate improving the general occupancy of the descriptor space by creating incremental changes in hydrogen-bonding properties. It is verified that the compounds included in this study can be merged with an existing database of compounds recommended for characterizing separation systems.
通过气相色谱法和反相液相色谱法在不同色谱柱上获得的保留因子以及在不同液-液分配系统中的分配常数，用于估算36种苯胺和N-杂环化合物、13种酰胺及相关化合物以及45种酚类和醇类的华盛顿州立大学描述符值。这些化合物适合用作校准化合物，以表征涵盖描述符空间E = 0.2 - 3、S = 0.4 - 2.1、A = 0 - 1.5、B = 0.1 - 1.5、L = 2.5 - 10.0和V = 0.5 - 2.2的分离系统。从结构、诱导效应的可能性、分子内氢键以及苯胺、酰胺、酚类和醇类的空间因素方面讨论了氢键性质。这些参数与观察到的描述符值之间的关系很难从结构上预测，但通过在氢键性质上产生增量变化有助于提高描述符空间的总体占有率。已证实本研究中包含的化合物可与现有的推荐用于表征分离系统的化合物数据库合并。
