We establish a Quantitative Structure-Property Relationships study on the Henry’s law constant of 530 heterogeneous compounds, including pesticides, solvents, aromatic hydrocarbons and persistent pollutants. The multivariable linear regression models are established with the Replacement Method (RM) technique, by searching the best 1–8 molecular descriptors on 26,795 available non-conformational structural variables. These descriptors are derived from different freely available softwares, such as PaDEL, Mold², DataWarrior, QuBiLs-MAS and CORAL. The present results are compared with the estimations provided by the HENRYWIN module of EPI Suite, and serve as a tool for predicting the Henry’s law constant on related chemical structures.

我们基于530种异质化合物（包括农药，溶剂，芳烃和持久性污染物）的亨利定律常数建立了定量构效关系研究。通过使用替代方法（RM）技术，通过在26,795个可用的非构象结构变量上搜索最佳1–8分子描述符，来建立多变量线性回归模型。这些描述符来自不同的免费软件，例如PaDEL，Mold ²，DataWarrior，QuBiLs-MAS和CORAL。将当前结果与EPI Suite的HENRYWIN模块提供的估计值进行比较，并将其用作预测相关化学结构的亨利定律常数的工具。