FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3139162020> ?p ?o ?g. }

• W3139162020 endingPage "130330" @default.
• W3139162020 startingPage "130330" @default.
• W3139162020 abstract "Biocidal products are broadly used in homes and industries. However, the safety of biocidal active substances (BASs) is not yet fully understood. In particular, the neurotoxic action of BASs needs to be studied as diverse epidemiological studies have reported associations between exposure to BASs and neural diseases. In this study, we developed in silico models to predict the blood-brain barrier (BBB) permeation of organic and inorganic BASs. Due to a lack of BBB data for BASs, the chemical space of BASs and BBB dataset were compared in order to select BBB data that were structurally similar to BASs. In silico models to predict log-scaled BBB penetration were developed using support vector regression for organic BASs and multiple linear regression for inorganic BASs. The model for organic BASs was developed with 231 compounds (training set: 153 and test set: 78) and achieved good prediction accuracy on an external test set (R2 = 0.64), and the model outperformed the model for pharmaceuticals. The model for inorganic BASs was developed with 11 compounds (R2 = 0.51). Applicability domain (AD) analysis of the models clarified molecular structures reliably predicted by the models. Therefore, the models developed in this study can be used for predicting BBB permeable BASs in human. These models were developed according to the Quantitative Structure-Activity Relationship validation principles proposed by the Organization for Economic Cooperation and Development." @default.
• W3139162020 created "2021-03-29" @default.
• W3139162020 creator A5048249073 @default.
• W3139162020 creator A5052219456 @default.
• W3139162020 creator A5056510525 @default.
• W3139162020 creator A5064069488 @default.
• W3139162020 creator A5069195546 @default.
• W3139162020 creator A5073280158 @default.
• W3139162020 creator A5074292752 @default.
• W3139162020 date "2021-08-01" @default.
• W3139162020 modified "2023-10-13" @default.
• W3139162020 title "Development of blood brain barrier permeation prediction models for organic and inorganic biocidal active substances" @default.
• W3139162020 cites W1570912112 @default.
• W3139162020 cites W1604309017 @default.
• W3139162020 cites W1721669572 @default.
• W3139162020 cites W1839850369 @default.
• W3139162020 cites W1847514032 @default.
• W3139162020 cites W1969733299 @default.
• W3139162020 cites W1985819140 @default.
• W3139162020 cites W1991979585 @default.
• W3139162020 cites W1992601093 @default.
• W3139162020 cites W2007070530 @default.
• W3139162020 cites W2013131251 @default.
• W3139162020 cites W2032084435 @default.
• W3139162020 cites W2033757486 @default.
• W3139162020 cites W2045236185 @default.
• W3139162020 cites W2054406104 @default.
• W3139162020 cites W2065913569 @default.
• W3139162020 cites W2076448934 @default.
• W3139162020 cites W2079856717 @default.
• W3139162020 cites W2081006146 @default.
• W3139162020 cites W2086190989 @default.
• W3139162020 cites W2098655668 @default.
• W3139162020 cites W2115038237 @default.
• W3139162020 cites W2125411036 @default.
• W3139162020 cites W2127491046 @default.
• W3139162020 cites W2131411458 @default.
• W3139162020 cites W2151536861 @default.
• W3139162020 cites W2158219301 @default.
• W3139162020 cites W2159887157 @default.
• W3139162020 cites W2294467502 @default.
• W3139162020 cites W2332995554 @default.
• W3139162020 cites W2346555472 @default.
• W3139162020 cites W2394800948 @default.
• W3139162020 cites W2569844056 @default.
• W3139162020 cites W2604461896 @default.
• W3139162020 cites W2611059173 @default.
• W3139162020 cites W2767907017 @default.
• W3139162020 cites W2943335250 @default.
• W3139162020 cites W2949937757 @default.
• W3139162020 cites W2981239143 @default.
• W3139162020 cites W3006855597 @default.
• W3139162020 cites W3032894573 @default.
• W3139162020 cites W3084403472 @default.
• W3139162020 doi "https://doi.org/10.1016/j.chemosphere.2021.130330" @default.
• W3139162020 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33780678" @default.
• W3139162020 hasPublicationYear "2021" @default.
• W3139162020 type Work @default.
• W3139162020 sameAs 3139162020 @default.
• W3139162020 citedByCount "10" @default.
• W3139162020 countsByYear W31391620202021 @default.
• W3139162020 countsByYear W31391620202022 @default.
• W3139162020 countsByYear W31391620202023 @default.
• W3139162020 crossrefType "journal-article" @default.
• W3139162020 hasAuthorship W3139162020A5048249073 @default.
• W3139162020 hasAuthorship W3139162020A5052219456 @default.
• W3139162020 hasAuthorship W3139162020A5056510525 @default.
• W3139162020 hasAuthorship W3139162020A5064069488 @default.
• W3139162020 hasAuthorship W3139162020A5069195546 @default.
• W3139162020 hasAuthorship W3139162020A5073280158 @default.
• W3139162020 hasAuthorship W3139162020A5074292752 @default.
• W3139162020 hasConcept C104317684 @default.
• W3139162020 hasConcept C127413603 @default.
• W3139162020 hasConcept C183696295 @default.
• W3139162020 hasConcept C185592680 @default.
• W3139162020 hasConcept C186060115 @default.
• W3139162020 hasConcept C2775905019 @default.
• W3139162020 hasConcept C2777182073 @default.
• W3139162020 hasConcept C2780008901 @default.
• W3139162020 hasConcept C2909208804 @default.
• W3139162020 hasConcept C41625074 @default.
• W3139162020 hasConcept C505870484 @default.
• W3139162020 hasConcept C50670333 @default.
• W3139162020 hasConcept C55493867 @default.
• W3139162020 hasConcept C86803240 @default.
• W3139162020 hasConceptScore W3139162020C104317684 @default.
• W3139162020 hasConceptScore W3139162020C127413603 @default.
• W3139162020 hasConceptScore W3139162020C183696295 @default.
• W3139162020 hasConceptScore W3139162020C185592680 @default.
• W3139162020 hasConceptScore W3139162020C186060115 @default.
• W3139162020 hasConceptScore W3139162020C2775905019 @default.
• W3139162020 hasConceptScore W3139162020C2777182073 @default.
• W3139162020 hasConceptScore W3139162020C2780008901 @default.
• W3139162020 hasConceptScore W3139162020C2909208804 @default.
• W3139162020 hasConceptScore W3139162020C41625074 @default.
• W3139162020 hasConceptScore W3139162020C505870484 @default.
• W3139162020 hasConceptScore W3139162020C50670333 @default.
• W3139162020 hasConceptScore W3139162020C55493867 @default.

• next