Quantitative Structure−Property Relationship for Prediction of the Lower Flammability Limit of Pure Compounds

A quantitative structure−property relationship (QSPR) study was performed to develop a model for prediction of the lower flammability limit (LFL) of pure compounds. The obtained model is a four-parameter multilinear equation. These four parameters are calculated from the chemical structure of every molecule. The average absolute error, squared correlation coefficient, and root mean squares of error of the obtained model over all 1056 pure compounds used to develop the model are 7.68%, 0.9698, and 0.084, respectively.

本研究开展了定量构效关系（quantitative structure−property relationship, QSPR）分析，旨在构建用于预测纯化合物最低可燃极限（lower flammability limit, LFL）的模型。所得模型为四参数多元线性方程，其所需的四个参数可通过各分子的化学结构计算得到。针对用于构建该模型的全部1056种纯化合物，该模型的平均绝对误差、平方相关系数以及均方根误差分别为7.68%、0.9698与0.084。