FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014328571> ?p ?o ?g. }

• W2014328571 endingPage "166" @default.
• W2014328571 startingPage "155" @default.
• W2014328571 abstract "Polychlorinated trans-azobenzenes (PCt-ABs) are less studied a highly toxic impurity in 2,3-dichloroaniline (2,3-D) and some herbicides and are compounds of environmental relevance lacking experimental physical and chemical properties data. In this study, to fulfill gaps on environmentally relevant partitioning properties of PCABs, the values of water solubility (μg/L and log S) have been determined for 209 congeners of chloro-trans-azobenzene (Ct-AB) by means of quantitative structure - property relationship (QSPR) approach and artificial neural networks (ANN) predictive ability. The quantitative structure - property relationship (QSPR) approach used based on geometry optimalization and quantum-chemical structural descriptors, which were computed on the level of density functional theory (DFT) using B3LYP functional and 6-311++G** basis set in Gaussian 03 and the semi-empirical quantum chemistry method for property parameterization (PM6) in the molecular orbital package (MOPAC) software. The predicted solubility of PCt-ABs by PM6 and DFT models and depending on a congener within a homologue class varied between 1995-11481 and 5370-15135 μg/L for mono-; 170-5495 and 138-9332 μg/L for di-; 36-1950 and 209-5248 μg/L for tri-; 15-794 and 41-3715 μg/L for tetra-; 5.5-209 and 39-1259 μg/L for penta-; 1.8-98 and 3.5-1096 μg/L for hexa-; 1.5-34 and 4.7-214 μg/L for hepta-; 0.71-6.2 and 0.76–26 μg/L for octa-; 0.83-1.7 and 0.69-1.2 μg/L for nonaCt-ABs; and between 0.36 and 0.04 μg/L for decaCt-AB, respectively. The calculations by PM6 were highly efficient and inexpensive compared to these by DFT, while both models gave data of similar accuracy." @default.
• W2014328571 created "2016-06-24" @default.
• W2014328571 creator A5018239157 @default.
• W2014328571 creator A5069220435 @default.
• W2014328571 creator A5078291359 @default.
• W2014328571 date "2012-01-15" @default.
• W2014328571 modified "2023-09-25" @default.
• W2014328571 title "QSAR and ANN for the estimation of water solubility of 209 polychlorinatedtrans-azobenzenes" @default.
• W2014328571 cites W1545231783 @default.
• W2014328571 cites W1963513750 @default.
• W2014328571 cites W1963737263 @default.
• W2014328571 cites W1971275758 @default.
• W2014328571 cites W1975708211 @default.
• W2014328571 cites W1976910286 @default.
• W2014328571 cites W1981136346 @default.
• W2014328571 cites W1988636074 @default.
• W2014328571 cites W1990048957 @default.
• W2014328571 cites W1992767601 @default.
• W2014328571 cites W2011805684 @default.
• W2014328571 cites W2013681136 @default.
• W2014328571 cites W2014390853 @default.
• W2014328571 cites W2014599960 @default.
• W2014328571 cites W2015516088 @default.
• W2014328571 cites W2019232074 @default.
• W2014328571 cites W2023744280 @default.
• W2014328571 cites W2024791788 @default.
• W2014328571 cites W2026567228 @default.
• W2014328571 cites W2028754202 @default.
• W2014328571 cites W2032049627 @default.
• W2014328571 cites W2036444580 @default.
• W2014328571 cites W2043193527 @default.
• W2014328571 cites W2046111546 @default.
• W2014328571 cites W2047071867 @default.
• W2014328571 cites W2050015181 @default.
• W2014328571 cites W2054415270 @default.
• W2014328571 cites W2054947359 @default.
• W2014328571 cites W2057528846 @default.
• W2014328571 cites W2058660580 @default.
• W2014328571 cites W2063700362 @default.
• W2014328571 cites W2068262593 @default.
• W2014328571 cites W2075381847 @default.
• W2014328571 cites W2077805528 @default.
• W2014328571 cites W2081886677 @default.
• W2014328571 cites W2083338039 @default.
• W2014328571 cites W2091013203 @default.
• W2014328571 cites W2091763962 @default.
• W2014328571 cites W2105816923 @default.
• W2014328571 cites W2119322855 @default.
• W2014328571 cites W2146561272 @default.
• W2014328571 cites W2147571602 @default.
• W2014328571 cites W2512130310 @default.
• W2014328571 cites W4231137852 @default.
• W2014328571 cites W4237374233 @default.
• W2014328571 cites W4237738536 @default.
• W2014328571 doi "https://doi.org/10.1080/10934529.2012.640243" @default.
• W2014328571 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22242867" @default.
• W2014328571 hasPublicationYear "2012" @default.
• W2014328571 type Work @default.
• W2014328571 sameAs 2014328571 @default.
• W2014328571 citedByCount "7" @default.
• W2014328571 countsByYear W20143285712012 @default.
• W2014328571 countsByYear W20143285712013 @default.
• W2014328571 countsByYear W20143285712014 @default.
• W2014328571 countsByYear W20143285712015 @default.
• W2014328571 countsByYear W20143285712019 @default.
• W2014328571 crossrefType "journal-article" @default.
• W2014328571 hasAuthorship W2014328571A5018239157 @default.
• W2014328571 hasAuthorship W2014328571A5069220435 @default.
• W2014328571 hasAuthorship W2014328571A5078291359 @default.
• W2014328571 hasConcept C14158195 @default.
• W2014328571 hasConcept C147597530 @default.
• W2014328571 hasConcept C147789679 @default.
• W2014328571 hasConcept C152365726 @default.
• W2014328571 hasConcept C155574463 @default.
• W2014328571 hasConcept C164126121 @default.
• W2014328571 hasConcept C178790620 @default.
• W2014328571 hasConcept C185592680 @default.
• W2014328571 hasConcept C2991951333 @default.
• W2014328571 hasConcept C32909587 @default.
• W2014328571 hasConcept C71240020 @default.
• W2014328571 hasConceptScore W2014328571C14158195 @default.
• W2014328571 hasConceptScore W2014328571C147597530 @default.
• W2014328571 hasConceptScore W2014328571C147789679 @default.
• W2014328571 hasConceptScore W2014328571C152365726 @default.
• W2014328571 hasConceptScore W2014328571C155574463 @default.
• W2014328571 hasConceptScore W2014328571C164126121 @default.
• W2014328571 hasConceptScore W2014328571C178790620 @default.
• W2014328571 hasConceptScore W2014328571C185592680 @default.
• W2014328571 hasConceptScore W2014328571C2991951333 @default.
• W2014328571 hasConceptScore W2014328571C32909587 @default.
• W2014328571 hasConceptScore W2014328571C71240020 @default.
• W2014328571 hasIssue "2" @default.
• W2014328571 hasLocation W20143285711 @default.
• W2014328571 hasLocation W20143285712 @default.
• W2014328571 hasOpenAccess W2014328571 @default.
• W2014328571 hasPrimaryLocation W20143285711 @default.
• W2014328571 hasRelatedWork W1973349629 @default.
• W2014328571 hasRelatedWork W1986525946 @default.

• next