FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308795837> ?p ?o ?g. }

• W4308795837 endingPage "107625" @default.
• W4308795837 startingPage "107625" @default.
• W4308795837 abstract "Bioconcentration factors (BCFs) are markers of chemical substance accumulation in organisms, and they play a significant role in determining the environmental risk of various chemicals. Experiments to obtain BCFs are expensive and time-consuming; therefore, it is better to estimate BCF early in the chemical development process. The current research aims to evaluate the ecotoxicity potential of 122 pharmaceuticals and identify possible important structural attributes using BCF as the determining feature against a group of fish species. We have calculated the theoretical 2D descriptors from the OCHEM platform and SiRMS descriptor calculating software. The regression-based quantitative structure–property relationship (QSPR) modeling was used to identify the chemical features responsible for acute fish bioconcentration. Multiple models with the “intelligent consensus” algorithm were employed for the regression-based approach improving the predictive ability of the models. To ensure the robustness and interpretability of the developed models, rigorous validation was performed employing various statistical internal and external validation metrics. From the developed models, it can be specified that the presence of large lipophilic and electronegative moieties greatly enhances the bioaccumulative potential of pharmaceuticals, whereas the hydrophilic characteristics have shown a negative impact on BCF. Furthermore, the developed models were employed to screen the DrugBank database (https://go.drugbank.com/) for assessing the BCF properties of the entire database. The evidence acquired from the modeled descriptors might be used for aquatic risk assessment in the future, with the added benefit of providing an early caution of their probable negative impact on aquatic ecosystems for regulatory purposes." @default.
• W4308795837 created "2022-11-15" @default.
• W4308795837 creator A5028032892 @default.
• W4308795837 creator A5048698256 @default.
• W4308795837 creator A5050242032 @default.
• W4308795837 creator A5058133879 @default.
• W4308795837 creator A5059793305 @default.
• W4308795837 creator A5086911839 @default.
• W4308795837 date "2022-12-01" @default.
• W4308795837 modified "2023-10-14" @default.
• W4308795837 title "Intelligent consensus predictions of bioconcentration factor of pharmaceuticals using 2D and fragment-based descriptors" @default.
• W4308795837 cites W1491051499 @default.
• W4308795837 cites W1978073503 @default.
• W4308795837 cites W1980028151 @default.
• W4308795837 cites W1990399577 @default.
• W4308795837 cites W1994946414 @default.
• W4308795837 cites W2010668119 @default.
• W4308795837 cites W2013601322 @default.
• W4308795837 cites W2017422910 @default.
• W4308795837 cites W2021133788 @default.
• W4308795837 cites W2054961725 @default.
• W4308795837 cites W2057767448 @default.
• W4308795837 cites W2060241288 @default.
• W4308795837 cites W2070608117 @default.
• W4308795837 cites W2073503722 @default.
• W4308795837 cites W2102148524 @default.
• W4308795837 cites W2135059545 @default.
• W4308795837 cites W2159887157 @default.
• W4308795837 cites W2160654325 @default.
• W4308795837 cites W2162830803 @default.
• W4308795837 cites W2225235469 @default.
• W4308795837 cites W2267945123 @default.
• W4308795837 cites W2273162487 @default.
• W4308795837 cites W2313968233 @default.
• W4308795837 cites W2654346086 @default.
• W4308795837 cites W2791355014 @default.
• W4308795837 cites W2791494189 @default.
• W4308795837 cites W2793396277 @default.
• W4308795837 cites W2799895924 @default.
• W4308795837 cites W2898784679 @default.
• W4308795837 cites W2915783281 @default.
• W4308795837 cites W2954853197 @default.
• W4308795837 cites W2965857705 @default.
• W4308795837 cites W3127020663 @default.
• W4308795837 cites W3213353720 @default.
• W4308795837 cites W4210748216 @default.
• W4308795837 cites W4283704882 @default.
• W4308795837 doi "https://doi.org/10.1016/j.envint.2022.107625" @default.
• W4308795837 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36375281" @default.
• W4308795837 hasPublicationYear "2022" @default.
• W4308795837 type Work @default.
• W4308795837 citedByCount "2" @default.
• W4308795837 countsByYear W43087958372023 @default.
• W4308795837 crossrefType "journal-article" @default.
• W4308795837 hasAuthorship W4308795837A5028032892 @default.
• W4308795837 hasAuthorship W4308795837A5048698256 @default.
• W4308795837 hasAuthorship W4308795837A5050242032 @default.
• W4308795837 hasAuthorship W4308795837A5058133879 @default.
• W4308795837 hasAuthorship W4308795837A5059793305 @default.
• W4308795837 hasAuthorship W4308795837A5086911839 @default.
• W4308795837 hasBestOaLocation W43087958371 @default.
• W4308795837 hasConcept C107872376 @default.
• W4308795837 hasConcept C119857082 @default.
• W4308795837 hasConcept C127413603 @default.
• W4308795837 hasConcept C155261790 @default.
• W4308795837 hasConcept C164126121 @default.
• W4308795837 hasConcept C178790620 @default.
• W4308795837 hasConcept C183696295 @default.
• W4308795837 hasConcept C185592680 @default.
• W4308795837 hasConcept C2780035454 @default.
• W4308795837 hasConcept C2781067378 @default.
• W4308795837 hasConcept C2909208804 @default.
• W4308795837 hasConcept C29730261 @default.
• W4308795837 hasConcept C41008148 @default.
• W4308795837 hasConcept C46797941 @default.
• W4308795837 hasConcept C505870484 @default.
• W4308795837 hasConcept C61952481 @default.
• W4308795837 hasConcept C71572567 @default.
• W4308795837 hasConcept C86803240 @default.
• W4308795837 hasConcept C98274493 @default.
• W4308795837 hasConceptScore W4308795837C107872376 @default.
• W4308795837 hasConceptScore W4308795837C119857082 @default.
• W4308795837 hasConceptScore W4308795837C127413603 @default.
• W4308795837 hasConceptScore W4308795837C155261790 @default.
• W4308795837 hasConceptScore W4308795837C164126121 @default.
• W4308795837 hasConceptScore W4308795837C178790620 @default.
• W4308795837 hasConceptScore W4308795837C183696295 @default.
• W4308795837 hasConceptScore W4308795837C185592680 @default.
• W4308795837 hasConceptScore W4308795837C2780035454 @default.
• W4308795837 hasConceptScore W4308795837C2781067378 @default.
• W4308795837 hasConceptScore W4308795837C2909208804 @default.
• W4308795837 hasConceptScore W4308795837C29730261 @default.
• W4308795837 hasConceptScore W4308795837C41008148 @default.
• W4308795837 hasConceptScore W4308795837C46797941 @default.
• W4308795837 hasConceptScore W4308795837C505870484 @default.
• W4308795837 hasConceptScore W4308795837C61952481 @default.
• W4308795837 hasConceptScore W4308795837C71572567 @default.
• W4308795837 hasConceptScore W4308795837C86803240 @default.

• next