Bradley Jean-Claude, Abraham Michael H, Acree William E, Lang Andrew Sid
Department of Chemistry, Drexel University, Philadelphia, PA 19104 USA.
Department of Chemistry, University College London, Gordon Street, WC1H 0AJ London, UK.
Chem Cent J. 2015 Mar 22;9:12. doi: 10.1186/s13065-015-0085-4. eCollection 2015.
The Abraham general solvation model can be used in a broad set of scenarios involving partitioning and solubility, yet is limited to a set of solvents with measured Abraham coefficients. Here we extend the range of applicability of Abraham's model by creating open models that can be used to predict the solvent coefficients for all organic solvents.
We created open random forest models for the solvent coefficients e, s, a, b, and v that had out-of-bag R(2) values of 0.31, 0.77, 0.92, 0.47, and 0.63 respectively. The models were used to suggest sustainable solvent replacements for commonly used solvents. For example, our models predict that propylene glycol may be used as a general sustainable solvent replacement for methanol.
The solvent coefficient models extend the range of applicability of the Abraham general solvation equations to all organic solvents. The models were developed under Open Notebook Science conditions which makes them open, reproducible, and as useful as possible. Graphical AbstractChemical space for solvents with known Abraham coefficients.
亚伯拉罕通用溶剂化模型可用于涉及分配和溶解度的广泛场景，但仅限于具有已测量亚伯拉罕系数的一组溶剂。在此，我们通过创建可用于预测所有有机溶剂溶剂系数的开放模型，扩展了亚伯拉罕模型的适用范围。
我们为溶剂系数e、s、a、b和v创建了开放随机森林模型，其袋外R(2)值分别为0.31、0.77、0.92、0.47和0.63。这些模型用于为常用溶剂推荐可持续的溶剂替代品。例如，我们的模型预测丙二醇可作为甲醇的一般可持续溶剂替代品。
溶剂系数模型将亚伯拉罕通用溶剂化方程的适用范围扩展到所有有机溶剂。这些模型是在开放笔记本科学条件下开发的，这使其具有开放性、可重复性且尽可能有用。图形摘要具有已知亚伯拉罕系数的溶剂的化学空间。
