A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds

Abstract The present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterward...

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Auteurs principaux:	Samane Zarei Mahmoudabadi, Gholamreza Pazuki
Format:	article
Langue:	EN
Publié:	Nature Portfolio 2021
Sujets:	Medicine R Science Q
Accès en ligne:	https://doaj.org/article/5a008990516143be9d5a9fe605439136
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spelling	oai:doaj.org-article:5a008990516143be9d5a9fe6054391362021-12-02T17:05:11ZA predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds10.1038/s41598-021-85942-82045-2322https://doaj.org/article/5a008990516143be9d5a9fe6054391362021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85942-8https://doaj.org/toc/2045-2322Abstract The present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterwards, we tested the reliability of the proposed predictive PC-SAFT EOS by modeling the solubility data of certain pharmaceutical compounds in pure and mixed solvents and their octanol/water partition coefficients. The obtained RMSE based on logarithmic scale for the predictive PC-SAFT EOS was 1.435 for all of the solubility calculations. The reported values (1.435) had a lower value than RMSE for COSMO-SAC model (4.385), which is the same as that for RMSE for COSMO-RS model (1.412). The standard RMSE for octanol/water partition coefficient of the investigated pharmaceutical compounds was estimated to be 1.515.Samane Zarei MahmoudabadiGholamreza PazukiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-18 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Samane Zarei Mahmoudabadi Gholamreza Pazuki A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds
description	Abstract The present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterwards, we tested the reliability of the proposed predictive PC-SAFT EOS by modeling the solubility data of certain pharmaceutical compounds in pure and mixed solvents and their octanol/water partition coefficients. The obtained RMSE based on logarithmic scale for the predictive PC-SAFT EOS was 1.435 for all of the solubility calculations. The reported values (1.435) had a lower value than RMSE for COSMO-SAC model (4.385), which is the same as that for RMSE for COSMO-RS model (1.412). The standard RMSE for octanol/water partition coefficient of the investigated pharmaceutical compounds was estimated to be 1.515.
format	article
author	Samane Zarei Mahmoudabadi Gholamreza Pazuki
author_facet	Samane Zarei Mahmoudabadi Gholamreza Pazuki
author_sort	Samane Zarei Mahmoudabadi
title	A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds
title_short	A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds
title_full	A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds
title_fullStr	A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds
title_full_unstemmed	A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds
title_sort	predictive pc-saft eos based on cosmo for pharmaceutical compounds
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5a008990516143be9d5a9fe605439136
work_keys_str_mv	AT samanezareimahmoudabadi apredictivepcsafteosbasedoncosmoforpharmaceuticalcompounds AT gholamrezapazuki apredictivepcsafteosbasedoncosmoforpharmaceuticalcompounds AT samanezareimahmoudabadi predictivepcsafteosbasedoncosmoforpharmaceuticalcompounds AT gholamrezapazuki predictivepcsafteosbasedoncosmoforpharmaceuticalcompounds
_version_	1718381791993135104

A predictive PC-SAFT EOS based on COSMO for pharmaceutical compounds

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