FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387476460> ?p ?o ?g. }

• W4387476460 abstract "Because it is typically not possible to pursue compound identification efforts for all chemical features detected during non-target analysis (NTA), the need for prioritization arises. Here we propose a strategy that ranks chemical features detected in environmental samples based on a model-derived metric that quantifies a feature's attribute that makes it desirable to elucidate its structure, e.g., a high potential for bioaccumulation in humans or wildlife. The procedure involves the identification of isomers that could plausibly represent the molecular formulae assigned to NTA-detected chemical features. For each isomer, the prioritization metric is calculated using properties predicted with high-throughput methods. After the molecular formulae are ranked based on the average values of the prioritization metric calculated for all isomers assigned to a formula, the highest ranked molecular formulae are prioritized for structure elucidation. We applied this workflow to features identified in house dust, using the ratio of chemical intake through dust ingestion to chemical concentration in blood (dose-to-concentration ratio, DCR) as the prioritization metric. Collections of isomers for the molecular formulae were assembled from the PubChem database and DCR was estimated using partitioning and biotransformation properties predicted for each isomer using quantitative structure property relationships. The ten top-ranked molecular formulae with notably lower average DCR-values represented mostly compounds already known to be indoor pollutants of concern, such as two polybrominated diphenyl ethers, bis(2-ethylhexyl) tetrabromophthalate, tetrabromobisphenol A, tris(1,3-dichloroisopropyl)phosphate and the azo dye disperse blue 373." @default.
• W4387476460 created "2023-10-11" @default.
• W4387476460 creator A5027475930 @default.
• W4387476460 creator A5061888573 @default.
• W4387476460 creator A5067953734 @default.
• W4387476460 creator A5091794038 @default.
• W4387476460 date "2023-01-01" @default.
• W4387476460 modified "2023-10-18" @default.
• W4387476460 title "Prioritizing Molecular Formulae Identified by Non-Target Analysis through High-Throughput Modelling: Application to Identify Compounds with High Human Accumulation Potential from House Dust" @default.
• W4387476460 cites W1893536585 @default.
• W4387476460 cites W1976892175 @default.
• W4387476460 cites W1994925068 @default.
• W4387476460 cites W2004781190 @default.
• W4387476460 cites W2014411871 @default.
• W4387476460 cites W2022782233 @default.
• W4387476460 cites W2024907182 @default.
• W4387476460 cites W2025175568 @default.
• W4387476460 cites W2051775107 @default.
• W4387476460 cites W2053116000 @default.
• W4387476460 cites W2068467634 @default.
• W4387476460 cites W2068939542 @default.
• W4387476460 cites W2070350986 @default.
• W4387476460 cites W2082904149 @default.
• W4387476460 cites W2083306186 @default.
• W4387476460 cites W2087740418 @default.
• W4387476460 cites W2092269495 @default.
• W4387476460 cites W2103705195 @default.
• W4387476460 cites W2112806519 @default.
• W4387476460 cites W2142344077 @default.
• W4387476460 cites W2160798190 @default.
• W4387476460 cites W2271813080 @default.
• W4387476460 cites W2322580831 @default.
• W4387476460 cites W2477126737 @default.
• W4387476460 cites W2734700870 @default.
• W4387476460 cites W2769853272 @default.
• W4387476460 cites W2779125761 @default.
• W4387476460 cites W2785742381 @default.
• W4387476460 cites W2899991308 @default.
• W4387476460 cites W2948534737 @default.
• W4387476460 cites W3016278316 @default.
• W4387476460 cites W3021834697 @default.
• W4387476460 cites W3042153758 @default.
• W4387476460 cites W3097145107 @default.
• W4387476460 cites W3136581304 @default.
• W4387476460 cites W3157453858 @default.
• W4387476460 cites W3197939244 @default.
• W4387476460 cites W3211609943 @default.
• W4387476460 cites W4200048139 @default.
• W4387476460 cites W4214944818 @default.
• W4387476460 cites W4280536475 @default.
• W4387476460 cites W4281650439 @default.
• W4387476460 cites W4282934782 @default.
• W4387476460 cites W4297965350 @default.
• W4387476460 cites W4307043827 @default.
• W4387476460 cites W4310703705 @default.
• W4387476460 cites W4311153994 @default.
• W4387476460 cites W4317433724 @default.
• W4387476460 cites W4379599134 @default.
• W4387476460 cites W4381715755 @default.
• W4387476460 cites W3199910262 @default.
• W4387476460 doi "https://doi.org/10.1039/d3em00317e" @default.
• W4387476460 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37842960" @default.
• W4387476460 hasPublicationYear "2023" @default.
• W4387476460 type Work @default.
• W4387476460 citedByCount "0" @default.
• W4387476460 crossrefType "journal-article" @default.
• W4387476460 hasAuthorship W4387476460A5027475930 @default.
• W4387476460 hasAuthorship W4387476460A5061888573 @default.
• W4387476460 hasAuthorship W4387476460A5067953734 @default.
• W4387476460 hasAuthorship W4387476460A5091794038 @default.
• W4387476460 hasConcept C107872376 @default.
• W4387476460 hasConcept C162324750 @default.
• W4387476460 hasConcept C164126121 @default.
• W4387476460 hasConcept C164923092 @default.
• W4387476460 hasConcept C176217482 @default.
• W4387476460 hasConcept C185592680 @default.
• W4387476460 hasConcept C186060115 @default.
• W4387476460 hasConcept C21547014 @default.
• W4387476460 hasConcept C2777615720 @default.
• W4387476460 hasConcept C539667460 @default.
• W4387476460 hasConcept C71240020 @default.
• W4387476460 hasConcept C71572567 @default.
• W4387476460 hasConcept C86803240 @default.
• W4387476460 hasConceptScore W4387476460C107872376 @default.
• W4387476460 hasConceptScore W4387476460C162324750 @default.
• W4387476460 hasConceptScore W4387476460C164126121 @default.
• W4387476460 hasConceptScore W4387476460C164923092 @default.
• W4387476460 hasConceptScore W4387476460C176217482 @default.
• W4387476460 hasConceptScore W4387476460C185592680 @default.
• W4387476460 hasConceptScore W4387476460C186060115 @default.
• W4387476460 hasConceptScore W4387476460C21547014 @default.
• W4387476460 hasConceptScore W4387476460C2777615720 @default.
• W4387476460 hasConceptScore W4387476460C539667460 @default.
• W4387476460 hasConceptScore W4387476460C71240020 @default.
• W4387476460 hasConceptScore W4387476460C71572567 @default.
• W4387476460 hasConceptScore W4387476460C86803240 @default.
• W4387476460 hasFunder F4320325263 @default.
• W4387476460 hasFunder F4320334593 @default.
• W4387476460 hasLocation W43874764601 @default.
• W4387476460 hasLocation W43874764602 @default.

• next