FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313479931> ?p ?o ?g. }

• W4313479931 endingPage "106393" @default.
• W4313479931 startingPage "106393" @default.
• W4313479931 abstract "Fused and non-fused polycyclic aromatic hydrocarbons (FNFPAHs) are a type of organic compounds widely occurring in the environment that pose a potential hazard to ecosystem and public health, and thus receive extensive attention from various regulatory agencies. Here, quantitative structure-activity relationship (QSAR) models were constructed to model the ecotoxicity of FNFPAHs against two aquatic species, Daphnia magna and Oncorhynchus mykiss. According to the stringent OECD guidelines, we used genetic algorithm (GA) plus multiple linear regression (MLR) approach to establish QSAR models of the two aquatic toxicity endpoints: D. magna (48 h LC50) and O. mykiss (96 h LC50). The models were established using simple 2D descriptors with explicit physicochemical significance and evaluated using various internal/external validation metrics. The results clearly show that both models are statistically robust (QLOO2 = 0.7834 for D. magna and QLOO2 = 0.8162 for O. mykiss), have good internal fitness (R2 = 0.8159 for D. magna and R2 = 0.8626 for O. mykiss and external predictive ability (D. magna: Rtest2 = 0.8259, QFn2 = 0.7640∼0.8140, CCCtest = 0.8972; O. mykiss:Rtest2 = 0.8077, QFn2 = 0.7615∼0.7722, CCCtest = 0.8910). To prove the predictive performance of the developed models, an additional comparison with the standard ECOSAR tool obviously shows that our models have lower RMSE values. Subsequently, we utilized the best models to predict the true external set compounds collected from the PPDB database to further fill the toxicity data gap. In addition, consensus models (CMs) that integrate all validated individual models (IMs) were more externally predictive than IMs, of which CM2 has the best prediction performance towards the two aquatic species. Overall, the models presented here could be used to evaluate unknown FNFPAHs inside the domain of applicability (AD), thus being very important for environmental risk assessment under current regulatory frameworks." @default.
• W4313479931 created "2023-01-06" @default.
• W4313479931 creator A5006200193 @default.
• W4313479931 creator A5039088967 @default.
• W4313479931 creator A5042467158 @default.
• W4313479931 creator A5050925013 @default.
• W4313479931 creator A5059972593 @default.
• W4313479931 creator A5068560114 @default.
• W4313479931 creator A5089948489 @default.
• W4313479931 date "2023-02-01" @default.
• W4313479931 modified "2023-09-24" @default.
• W4313479931 title "Ecotoxicological QSAR modelling of the acute toxicity of fused and non-fused polycyclic aromatic hydrocarbons (FNFPAHs) against two aquatic organisms: Consensus modelling and comparison with ECOSAR" @default.
• W4313479931 cites W1126630428 @default.
• W4313479931 cites W1964922707 @default.
• W4313479931 cites W1968791016 @default.
• W4313479931 cites W1977031342 @default.
• W4313479931 cites W1978694033 @default.
• W4313479931 cites W1982177423 @default.
• W4313479931 cites W2019657322 @default.
• W4313479931 cites W2022325369 @default.
• W4313479931 cites W2022400681 @default.
• W4313479931 cites W2054203041 @default.
• W4313479931 cites W2059815764 @default.
• W4313479931 cites W2087661061 @default.
• W4313479931 cites W2104900375 @default.
• W4313479931 cites W2128245586 @default.
• W4313479931 cites W2159887157 @default.
• W4313479931 cites W2201735116 @default.
• W4313479931 cites W2264896000 @default.
• W4313479931 cites W2267945123 @default.
• W4313479931 cites W2273162487 @default.
• W4313479931 cites W2398789413 @default.
• W4313479931 cites W2510526893 @default.
• W4313479931 cites W2743121939 @default.
• W4313479931 cites W2790628065 @default.
• W4313479931 cites W2791494189 @default.
• W4313479931 cites W2799297366 @default.
• W4313479931 cites W2891905011 @default.
• W4313479931 cites W2898784679 @default.
• W4313479931 cites W2899881745 @default.
• W4313479931 cites W2907423837 @default.
• W4313479931 cites W2916165275 @default.
• W4313479931 cites W2917929306 @default.
• W4313479931 cites W2943335250 @default.
• W4313479931 cites W2980418709 @default.
• W4313479931 cites W2999293196 @default.
• W4313479931 cites W2999432292 @default.
• W4313479931 cites W3030783630 @default.
• W4313479931 cites W3039144469 @default.
• W4313479931 cites W3045409738 @default.
• W4313479931 cites W3047636634 @default.
• W4313479931 cites W3086137308 @default.
• W4313479931 cites W3181701978 @default.
• W4313479931 cites W3184720298 @default.
• W4313479931 cites W3215096891 @default.
• W4313479931 cites W4220782852 @default.
• W4313479931 cites W4226069775 @default.
• W4313479931 cites W4285289478 @default.
• W4313479931 cites W65938566 @default.
• W4313479931 doi "https://doi.org/10.1016/j.aquatox.2022.106393" @default.
• W4313479931 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36621240" @default.
• W4313479931 hasPublicationYear "2023" @default.
• W4313479931 type Work @default.
• W4313479931 citedByCount "3" @default.
• W4313479931 countsByYear W43134799312023 @default.
• W4313479931 crossrefType "journal-article" @default.
• W4313479931 hasAuthorship W4313479931A5006200193 @default.
• W4313479931 hasAuthorship W4313479931A5039088967 @default.
• W4313479931 hasAuthorship W4313479931A5042467158 @default.
• W4313479931 hasAuthorship W4313479931A5050925013 @default.
• W4313479931 hasAuthorship W4313479931A5059972593 @default.
• W4313479931 hasAuthorship W4313479931A5068560114 @default.
• W4313479931 hasAuthorship W4313479931A5089948489 @default.
• W4313479931 hasConcept C107872376 @default.
• W4313479931 hasConcept C107908354 @default.
• W4313479931 hasConcept C164126121 @default.
• W4313479931 hasConcept C178790620 @default.
• W4313479931 hasConcept C185592680 @default.
• W4313479931 hasConcept C2780158794 @default.
• W4313479931 hasConcept C29730261 @default.
• W4313479931 hasConcept C46797941 @default.
• W4313479931 hasConcept C71240020 @default.
• W4313479931 hasConcept C8381438 @default.
• W4313479931 hasConceptScore W4313479931C107872376 @default.
• W4313479931 hasConceptScore W4313479931C107908354 @default.
• W4313479931 hasConceptScore W4313479931C164126121 @default.
• W4313479931 hasConceptScore W4313479931C178790620 @default.
• W4313479931 hasConceptScore W4313479931C185592680 @default.
• W4313479931 hasConceptScore W4313479931C2780158794 @default.
• W4313479931 hasConceptScore W4313479931C29730261 @default.
• W4313479931 hasConceptScore W4313479931C46797941 @default.
• W4313479931 hasConceptScore W4313479931C71240020 @default.
• W4313479931 hasConceptScore W4313479931C8381438 @default.
• W4313479931 hasLocation W43134799311 @default.
• W4313479931 hasLocation W43134799312 @default.
• W4313479931 hasOpenAccess W4313479931 @default.
• W4313479931 hasPrimaryLocation W43134799311 @default.
• W4313479931 hasRelatedWork W1977777425 @default.

• next