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Estimating octanol – water partition coefficients for selected nanoscale building blocks using the COSMO - SAC segment contribution method / Patrick S. Redmill in Industrial & engineering chemistry research, Vol. 51 N° 12 (Mars 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 12 (Mars 2012) . - pp. 4556–4566 Titre : Estimating octanol – water partition coefficients for selected nanoscale building blocks using the COSMO - SAC segment contribution method Type de document : texte imprimé Auteurs : Patrick S. Redmill, Auteur Année de publication : 2012 Article en page(s) : pp. 4556–4566 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Nanoscale  Estimation  Octanolwater Résumé : 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 value and reflects the general consensus that C60 is strongly hydrophobic. No partitioning data are available for H-POSS or the functionalized NBBs studied. In this work, COSMO-SAC calculations on these particles indicate shifts toward water partitioning for C60(OH)32, F-POSS, and OH-POSS relative to their respective base particles (C60 and H-POSS). These shifts in water solubility are consistent with the calculation of the Gibbs free energy of hydration for each particle using molecular dynamics simulations and thermodynamic integration. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202107t [article] Estimating octanol – water partition coefficients for selected nanoscale building blocks using the COSMO - SAC segment contribution method [texte imprimé] / Patrick S. Redmill, Auteur . - 2012 . - pp. 4556–4566. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 12 (Mars 2012) . - pp. 4556–4566 Mots-clés : Nanoscale  Estimation  Octanolwater Résumé : 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 value and reflects the general consensus that C60 is strongly hydrophobic. No partitioning data are available for H-POSS or the functionalized NBBs studied. In this work, COSMO-SAC calculations on these particles indicate shifts toward water partitioning for C60(OH)32, F-POSS, and OH-POSS relative to their respective base particles (C60 and H-POSS). These shifts in water solubility are consistent with the calculation of the Gibbs free energy of hydration for each particle using molecular dynamics simulations and thermodynamic integration. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202107t