FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2944666543> ?p ?o ?g. }

• W2944666543 abstract "Abstract Linear quantitative structure‐property relationships (QSPRs) for the prediction of diffusion coefficients (log D p ) were developed for organic contaminants in two common passive sampler materials, polydimethylsiloxane (PDMS) and low‐density polyethylene (LDPE). Literature data was compiled for both PDMS and LDPE resulting in final data sets of 196 and 79 compounds, respectively. Data sets contained compounds with log D p values that ranged over about 5 log units and 3 log units for PDMS and LDPE, respectively. The quality of log D p prediction using either simple molecular descriptors or quantum‐chemical based COSMO‐RS sigma moment descriptors was compared for both materials. For PDMS, the sigma moment descriptor QSPR had the best predictivity with a correlation coefficient of R 2 =0.85 and root mean square error (RMSE) of 0.36 for log D p . The molecular descriptor QSPR resulted in a correlation coefficient of R 2 =0.78 and RMSE of 0.45 for log D p . For LDPE, the molecular descriptor QSPR had the best predictivity, with the final correlation coefficient of R 2 =0.86 and RMSE of 0.21 for log D p . The sigma moment descriptor QSPR resulted in a correlation coefficient of R 2 =0.66 and RMSE of 0.33 for log D p . The purely electronic structure‐based sigma moments are therefore shown to be a viable option for descriptors compared to the more commonly used molecular descriptors for organic contaminants in PDMS. The significance of the descriptors in each QSPR is discussed." @default.
• W2944666543 created "2019-05-16" @default.
• W2944666543 creator A5020050537 @default.
• W2944666543 creator A5047023546 @default.
• W2944666543 creator A5063231728 @default.
• W2944666543 date "2019-05-07" @default.
• W2944666543 modified "2023-09-26" @default.
• W2944666543 title "QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum‐mechanical Sigma‐moment Descriptors" @default.
• W2944666543 cites W119014787 @default.
• W2944666543 cites W1964922707 @default.
• W2944666543 cites W1972823120 @default.
• W2944666543 cites W1975524065 @default.
• W2944666543 cites W1988254386 @default.
• W2944666543 cites W1991021387 @default.
• W2944666543 cites W2019657322 @default.
• W2944666543 cites W2031430185 @default.
• W2944666543 cites W2033495141 @default.
• W2944666543 cites W2054680258 @default.
• W2944666543 cites W2054716083 @default.
• W2944666543 cites W2057873614 @default.
• W2944666543 cites W2058089758 @default.
• W2944666543 cites W2073328513 @default.
• W2944666543 cites W2083328460 @default.
• W2944666543 cites W2089545684 @default.
• W2944666543 cites W2095993317 @default.
• W2944666543 cites W2099038991 @default.
• W2944666543 cites W2104900375 @default.
• W2944666543 cites W2105649494 @default.
• W2944666543 cites W2132795750 @default.
• W2944666543 cites W2136302589 @default.
• W2944666543 cites W2151486750 @default.
• W2944666543 cites W2152121191 @default.
• W2944666543 cites W2154064438 @default.
• W2944666543 cites W2156637645 @default.
• W2944666543 cites W2159887157 @default.
• W2944666543 cites W2161176095 @default.
• W2944666543 cites W2167447193 @default.
• W2944666543 cites W2207580922 @default.
• W2944666543 cites W2286608987 @default.
• W2944666543 cites W2327831928 @default.
• W2944666543 cites W2344119622 @default.
• W2944666543 cites W2396293144 @default.
• W2944666543 cites W2503169225 @default.
• W2944666543 cites W2507987398 @default.
• W2944666543 cites W2597107714 @default.
• W2944666543 cites W2780444787 @default.
• W2944666543 cites W2791850433 @default.
• W2944666543 doi "https://doi.org/10.1002/minf.201800110" @default.
• W2944666543 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31063260" @default.
• W2944666543 hasPublicationYear "2019" @default.
• W2944666543 type Work @default.
• W2944666543 sameAs 2944666543 @default.
• W2944666543 citedByCount "2" @default.
• W2944666543 countsByYear W29446665432021 @default.
• W2944666543 crossrefType "journal-article" @default.
• W2944666543 hasAuthorship W2944666543A5020050537 @default.
• W2944666543 hasAuthorship W2944666543A5047023546 @default.
• W2944666543 hasAuthorship W2944666543A5063231728 @default.
• W2944666543 hasConcept C105795698 @default.
• W2944666543 hasConcept C108458091 @default.
• W2944666543 hasConcept C121332964 @default.
• W2944666543 hasConcept C139945424 @default.
• W2944666543 hasConcept C147597530 @default.
• W2944666543 hasConcept C164126121 @default.
• W2944666543 hasConcept C164923092 @default.
• W2944666543 hasConcept C178790620 @default.
• W2944666543 hasConcept C179254644 @default.
• W2944666543 hasConcept C185592680 @default.
• W2944666543 hasConcept C2778049214 @default.
• W2944666543 hasConcept C2779751980 @default.
• W2944666543 hasConcept C2780092901 @default.
• W2944666543 hasConcept C33923547 @default.
• W2944666543 hasConcept C62520636 @default.
• W2944666543 hasConcept C69357855 @default.
• W2944666543 hasConcept C71240020 @default.
• W2944666543 hasConcept C74650414 @default.
• W2944666543 hasConcept C97355855 @default.
• W2944666543 hasConceptScore W2944666543C105795698 @default.
• W2944666543 hasConceptScore W2944666543C108458091 @default.
• W2944666543 hasConceptScore W2944666543C121332964 @default.
• W2944666543 hasConceptScore W2944666543C139945424 @default.
• W2944666543 hasConceptScore W2944666543C147597530 @default.
• W2944666543 hasConceptScore W2944666543C164126121 @default.
• W2944666543 hasConceptScore W2944666543C164923092 @default.
• W2944666543 hasConceptScore W2944666543C178790620 @default.
• W2944666543 hasConceptScore W2944666543C179254644 @default.
• W2944666543 hasConceptScore W2944666543C185592680 @default.
• W2944666543 hasConceptScore W2944666543C2778049214 @default.
• W2944666543 hasConceptScore W2944666543C2779751980 @default.
• W2944666543 hasConceptScore W2944666543C2780092901 @default.
• W2944666543 hasConceptScore W2944666543C33923547 @default.
• W2944666543 hasConceptScore W2944666543C62520636 @default.
• W2944666543 hasConceptScore W2944666543C69357855 @default.
• W2944666543 hasConceptScore W2944666543C71240020 @default.
• W2944666543 hasConceptScore W2944666543C74650414 @default.
• W2944666543 hasConceptScore W2944666543C97355855 @default.
• W2944666543 hasIssue "8-9" @default.
• W2944666543 hasLocation W29446665431 @default.
• W2944666543 hasLocation W29446665432 @default.
• W2944666543 hasOpenAccess W2944666543 @default.

• next