Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386989097> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W4386989097 endingPage "140195" @default.
- W4386989097 startingPage "140195" @default.
- W4386989097 abstract "Henry's law constants (H) for selected probe molecules have been used as descriptors to estimate the COSMO-RS sigma profiles of solvents and solvent mixtures. Henry's law constants were calculated with COSMOtherm for small sets of probe molecules in 155 organic solvents (training set), and these constants subsequently used as descriptors to model the solvent sigma profiles with 61 multiple linear regression (MLR) equations. Subsequent input into COSMOtherm of weighted basis molecule solvent mixtures whose sigma profiles closely matched those modelled for the training set solvents allowed estimation of air-solvent and water-solvent partition ratios for solutes in solvents and solvent mixtures without input of the solvent or solvent mixture identity. The best performing model had 16 descriptors and gave both a training and test set average root-mean square error (RMSE) of 0.008 and an average relative square error (RSE) of 0.07. Partition ratios (K) were then generated for a test set of 251 additional organic solute molecules in solvent/water media where solvents were test set compounds and H constants for the same probe molecules were used as descriptors. The best performing sigma profile model yielded log K RMSE values ranging from 0.17 to 0.92. Finally, this approach was applied to several mixtures ranging from simple binary mixtures to two mixtures considered to be of unknown or variable composition, complex reaction productions or biological materials (UVCBs), namely gasoline and an essential oil mixture. Mixture/water partition ratios were estimated for 251 solutes giving log K RMSE values ranging from 0.24 to 0.88." @default.
- W4386989097 created "2023-09-24" @default.
- W4386989097 creator A5019378295 @default.
- W4386989097 creator A5063231728 @default.
- W4386989097 date "2023-12-01" @default.
- W4386989097 modified "2023-10-09" @default.
- W4386989097 title "COSMO-RS solute partition ratios for solvent mixtures of unknown composition: Henry's law constants as descriptors for mixture sigma profiles" @default.
- W4386989097 cites W2015073280 @default.
- W4386989097 cites W2033330319 @default.
- W4386989097 cites W2072398524 @default.
- W4386989097 cites W2073328513 @default.
- W4386989097 cites W2089545684 @default.
- W4386989097 cites W2113851793 @default.
- W4386989097 cites W2132795750 @default.
- W4386989097 cites W2159419078 @default.
- W4386989097 cites W2169556096 @default.
- W4386989097 cites W2172024064 @default.
- W4386989097 cites W2322445506 @default.
- W4386989097 cites W2793396277 @default.
- W4386989097 cites W3150348957 @default.
- W4386989097 cites W34737470 @default.
- W4386989097 cites W4281650439 @default.
- W4386989097 doi "https://doi.org/10.1016/j.chemosphere.2023.140195" @default.
- W4386989097 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37748658" @default.
- W4386989097 hasPublicationYear "2023" @default.
- W4386989097 type Work @default.
- W4386989097 citedByCount "0" @default.
- W4386989097 crossrefType "journal-article" @default.
- W4386989097 hasAuthorship W4386989097A5019378295 @default.
- W4386989097 hasAuthorship W4386989097A5063231728 @default.
- W4386989097 hasConcept C105795698 @default.
- W4386989097 hasConcept C113196181 @default.
- W4386989097 hasConcept C114614502 @default.
- W4386989097 hasConcept C121332964 @default.
- W4386989097 hasConcept C139945424 @default.
- W4386989097 hasConcept C147789679 @default.
- W4386989097 hasConcept C178790620 @default.
- W4386989097 hasConcept C184651966 @default.
- W4386989097 hasConcept C185592680 @default.
- W4386989097 hasConcept C192552737 @default.
- W4386989097 hasConcept C196616695 @default.
- W4386989097 hasConcept C2780471494 @default.
- W4386989097 hasConcept C32909587 @default.
- W4386989097 hasConcept C33923547 @default.
- W4386989097 hasConcept C36591836 @default.
- W4386989097 hasConcept C42812 @default.
- W4386989097 hasConcept C97355855 @default.
- W4386989097 hasConceptScore W4386989097C105795698 @default.
- W4386989097 hasConceptScore W4386989097C113196181 @default.
- W4386989097 hasConceptScore W4386989097C114614502 @default.
- W4386989097 hasConceptScore W4386989097C121332964 @default.
- W4386989097 hasConceptScore W4386989097C139945424 @default.
- W4386989097 hasConceptScore W4386989097C147789679 @default.
- W4386989097 hasConceptScore W4386989097C178790620 @default.
- W4386989097 hasConceptScore W4386989097C184651966 @default.
- W4386989097 hasConceptScore W4386989097C185592680 @default.
- W4386989097 hasConceptScore W4386989097C192552737 @default.
- W4386989097 hasConceptScore W4386989097C196616695 @default.
- W4386989097 hasConceptScore W4386989097C2780471494 @default.
- W4386989097 hasConceptScore W4386989097C32909587 @default.
- W4386989097 hasConceptScore W4386989097C33923547 @default.
- W4386989097 hasConceptScore W4386989097C36591836 @default.
- W4386989097 hasConceptScore W4386989097C42812 @default.
- W4386989097 hasConceptScore W4386989097C97355855 @default.
- W4386989097 hasFunder F4320334593 @default.
- W4386989097 hasLocation W43869890971 @default.
- W4386989097 hasLocation W43869890972 @default.
- W4386989097 hasOpenAccess W4386989097 @default.
- W4386989097 hasPrimaryLocation W43869890971 @default.
- W4386989097 hasRelatedWork W2045334981 @default.
- W4386989097 hasRelatedWork W2051092926 @default.
- W4386989097 hasRelatedWork W2102099858 @default.
- W4386989097 hasRelatedWork W2262616325 @default.
- W4386989097 hasRelatedWork W2358112872 @default.
- W4386989097 hasRelatedWork W2993932129 @default.
- W4386989097 hasRelatedWork W4384126840 @default.
- W4386989097 hasRelatedWork W2074147976 @default.
- W4386989097 hasRelatedWork W2184429607 @default.
- W4386989097 hasRelatedWork W2480340964 @default.
- W4386989097 hasVolume "344" @default.
- W4386989097 isParatext "false" @default.
- W4386989097 isRetracted "false" @default.
- W4386989097 workType "article" @default.