Additive SMILES based optimal descriptors: QSPR modeling of fullerene C₆₀ solubility in organic solvents

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• 作者：Andrey A. Toropov ; Bakhtiyor F. Rasulev ; Danuta Leszczynska ; Jerzy Leszczynski
• 关键词：Cosmic-ray proton ; Cosmic-ray helium ; Atmospheric proton ; Solar modulation ; Superconducting spectrometer
• 刊名：Chemical Physics Letters
• 出版年：2007
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：17 August 2007
• 卷：444
• 期：1-3
• 页码：209-214
• 文件大小：136 K

摘要

Optimal descriptors, calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C₆₀ in organic solvents. Statistical characteristics of the model are n = 92, R² = 0.8612, Q² = 0.8537, s = 0.401, F = 558 (training set) n = 30, R² = 0.8908, , s = 0.435, F = 228 (test set). The applied approach entirely based on topological data provides a reliable model for solubility of C₆₀.