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• W2045208511 abstract "The use of the conductor-like screening with segment activity coefficient (COSMO-SAC) model to predict octanol–water partition coefficients (log KO/W) for selected nanoscale building blocks (NBBs) has been evaluated. COSMO calculations have been performed using charge density information obtained from density functional theory calculations of the compounds that, in turn, provide input data that allow the calculation of the activity coefficient in the COSMO-SAC model. The NBBs of interest in this study are C60, the hydrogen functionalized polyhedral oligomeric silsesquioxane Si8O12H8 (H-POSS), and their functionalized variants C60(OH)32, Si8O12F8 (F-POSS), and Si8O12(OH)8 (OH-POSS). It is found that COSMO-SAC, while being unable to accurately predict the solubility of very hydrophobic compounds in water, can quickly and efficiently provide qualitative estimates of log KO/W for the selected solutes. The COSMO-SAC estimation of log KO/W for C60 is 6.79, which is consistent with the experimentally reported va..." @default.
• W2045208511 created "2016-06-24" @default.
• W2045208511 creator A5055479208 @default.
• W2045208511 date "2012-03-16" @default.
• W2045208511 modified "2023-09-25" @default.
• W2045208511 title "Estimating Octanol–Water Partition Coefficients for Selected Nanoscale Building Blocks Using the COSMO-SAC Segment Contribution Method" @default.
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• W2045208511 doi "https://doi.org/10.1021/ie202107t" @default.
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