Solubility Correlations of Common Organic Solvents

被引：22

作者：

Qiu, Jun ^{[1
]}

Albrecht, Jacob ^{[1
]}

机构：

[1] Bristol Myers Squibb Co, Chem & Synthet Dev, One Squibb Dr, New Brunswick, NJ 08903 USA

来源：

ORGANIC PROCESS RESEARCH & DEVELOPMENT | 2018年 / 22卷 / 07期

关键词：

DRUG DISCOVERY; SELECTION;

D O I：

10.1021/acs.oprd.8b00117

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

We describe general organic solvent solubility correlations derived from methodology that analyzed 63 240 pieces of automation-enabled solubility data of pharmaceutically relevant compounds and synthetic intermediates. A total of 1125 solubility screening panels were empirically collected on 905 distinct solutes using an Unchained Laboratories (formerly Symyx and Freeslate) automated solubility workflow over the last 15 years. Mining and analyzing these results revealed statistically significant solubility correlations between many solvent pairs and hierarchical clustering of most common organic solvents. This has enabled more efficient experimental solubility surveys by reducing the number of solvents in the experimental design, resulting in savings of both material and throughput.

引用

页码：829 / 835

页数：7

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