Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386958723> ?p ?o ?g. }
Showing items 1 to 61 of
61
with 100 items per page.
- W4386958723 abstract "Nitrosamine drug substance-related impurities (NDSRIs), which are compounds that can form during certain drug manufacturing processes and have been shown to cause cancer, assessing and mitigating their formation has become an important public health issue as evidenced by recent guidelines from health authorities like the FDA and EMA that provide acceptable intake limits for various N-nitrosamines. We have developed a web-based application that can autonomously analyze the N-nitrosamine risk category of compounds from their SMILES notation, providing instant screening to identify high-risk formations of N-nitrosamines. The accuracy of the tool was validated using an FDA dataset of compounds with known N-nitrosamine risks, as this algorithm rapidly and accurately categorized over 6000 chemicals' risks and comparison to the dataset labels showed high agreement, indicating it can quickly and reliably analyze large datasets. Further analysis revealing high parent amine pKaH correlates to low N-nitrosamine risk and more correlations with other descriptors is being discussed. Overall, the application integrates computational and regulatory knowledge to advance both environmental and human health priorities." @default.
- W4386958723 created "2023-09-23" @default.
- W4386958723 creator A5031010656 @default.
- W4386958723 creator A5037997848 @default.
- W4386958723 creator A5058277592 @default.
- W4386958723 date "2023-09-22" @default.
- W4386958723 modified "2023-09-29" @default.
- W4386958723 title "Autonomous Carcinogenic Potency Categorization Approach for Nitrosamine Drug Substance-related Impurities" @default.
- W4386958723 doi "https://doi.org/10.26434/chemrxiv-2023-3rw6d" @default.
- W4386958723 hasPublicationYear "2023" @default.
- W4386958723 type Work @default.
- W4386958723 citedByCount "0" @default.
- W4386958723 crossrefType "posted-content" @default.
- W4386958723 hasAuthorship W4386958723A5031010656 @default.
- W4386958723 hasAuthorship W4386958723A5037997848 @default.
- W4386958723 hasAuthorship W4386958723A5058277592 @default.
- W4386958723 hasBestOaLocation W43869587231 @default.
- W4386958723 hasConcept C112930515 @default.
- W4386958723 hasConcept C114246631 @default.
- W4386958723 hasConcept C144133560 @default.
- W4386958723 hasConcept C154945302 @default.
- W4386958723 hasConcept C178790620 @default.
- W4386958723 hasConcept C185592680 @default.
- W4386958723 hasConcept C2777395278 @default.
- W4386958723 hasConcept C2780035454 @default.
- W4386958723 hasConcept C2987857752 @default.
- W4386958723 hasConcept C41008148 @default.
- W4386958723 hasConcept C71924100 @default.
- W4386958723 hasConcept C94124525 @default.
- W4386958723 hasConcept C98274493 @default.
- W4386958723 hasConcept C99454951 @default.
- W4386958723 hasConceptScore W4386958723C112930515 @default.
- W4386958723 hasConceptScore W4386958723C114246631 @default.
- W4386958723 hasConceptScore W4386958723C144133560 @default.
- W4386958723 hasConceptScore W4386958723C154945302 @default.
- W4386958723 hasConceptScore W4386958723C178790620 @default.
- W4386958723 hasConceptScore W4386958723C185592680 @default.
- W4386958723 hasConceptScore W4386958723C2777395278 @default.
- W4386958723 hasConceptScore W4386958723C2780035454 @default.
- W4386958723 hasConceptScore W4386958723C2987857752 @default.
- W4386958723 hasConceptScore W4386958723C41008148 @default.
- W4386958723 hasConceptScore W4386958723C71924100 @default.
- W4386958723 hasConceptScore W4386958723C94124525 @default.
- W4386958723 hasConceptScore W4386958723C98274493 @default.
- W4386958723 hasConceptScore W4386958723C99454951 @default.
- W4386958723 hasLocation W43869587231 @default.
- W4386958723 hasOpenAccess W4386958723 @default.
- W4386958723 hasPrimaryLocation W43869587231 @default.
- W4386958723 hasRelatedWork W1157758552 @default.
- W4386958723 hasRelatedWork W2016065529 @default.
- W4386958723 hasRelatedWork W2070522811 @default.
- W4386958723 hasRelatedWork W2092848677 @default.
- W4386958723 hasRelatedWork W2106982482 @default.
- W4386958723 hasRelatedWork W2365213443 @default.
- W4386958723 hasRelatedWork W2390039751 @default.
- W4386958723 hasRelatedWork W2748952813 @default.
- W4386958723 hasRelatedWork W2899084033 @default.
- W4386958723 hasRelatedWork W49156298 @default.
- W4386958723 isParatext "false" @default.
- W4386958723 isRetracted "false" @default.
- W4386958723 workType "article" @default.