不知组成的溶剂混合物的COSMO-RS溶液分区比:亨利定律常数作为混合物西格玛配置文件的描述符
Alena K D Celsie1, J Mark Parnis1
1Canadian Environmental Modelling Centre (CEMC), Department of Chemistry, Trent University, 1600 West Bank Road, Peterborough, ON, K9L 0G2, Canada.
Chemosphere
|September 25, 2023
概括
亨利定律常数 (H) 预测溶剂西格玛概况,用于估计各种溶剂和汽油等复杂混合物中的溶解物分离比. 这种方法可以准确地模拟复杂的系统,而不需要明确的溶剂身份.
科学领域:
- 物理化学 物理化学
- 计算化学的计算化学
- 环境化学环境化学
背景情况:
- 准确预测溶液分离对于环境和工业应用至关重要.
- 传统方法通常需要特定的溶剂数据,限制其适用于混合物或未知成分.
- 科斯莫-RS的西格玛配置文件提供了一种模拟溶剂性质的方法,但需要准确的估计.
研究的目的:
- 使用亨利定律常数,开发一个预测模型来估计溶剂西格玛概况和溶解物分区比.
- 将该模型应用于各种溶剂,溶剂混合物和复杂的UVCB (未知或可变组成,复杂反应产物或生物材料),如汽油和精油.
- 使用根-平均平方误差 (RMSE) 和相对平方误差 (RSE) 验证模型的准确性.
主要方法:
- 使用COSMOtherm计算了155种有机溶剂中的探针分子的亨利定律常数 (H).
- 开发了多重线性回归 (MLR) 模型,以将H与溶剂西格玛配置文件相关联.
- 在COSMOtherm中使用加权基分子混合物来估计溶剂和混合物中溶解物的分割比.
主要成果:
- 最好的西格玛配置模型,具有16个描述符,在训练和测试集中实现了0.008的平均RMSE和0.07的RSE.
- 在溶剂/水介质中分离溶液的Log K RMSE值从0.17到0.92.9不等.
- 对于汽油和精油等复杂混合物,混合物/水分区的log K RMSE值在0.24到0.88.8之间.
结论:
- 亨利定律常数作为模拟COSMO-RS西格玛配置文件的有效描述符.
- 开发的方法准确地估计了在没有明确的溶剂输入的情况下,在纯溶剂和复杂混合物中溶解物分区比.
- 这种方法为预测多样化和复杂的环境或工业矩阵中的化学行为提供了宝贵的工具.
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