Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study
The impact of the selected entactogens and their o-quinone metabolites on the environment was explored in QSAR studies by the use of predicted molecular descriptors, ADMET properties and environmental toxicity parameters, i.e., acute toxicity in Tetrahymena pyriformis (TOX_ATTP) expressed as Th_pyr_...
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| Format: | Article |
| Language: | English |
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Sciendo
2019-12-01
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| Series: | Acta Pharmaceutica |
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| Online Access: | https://doi.org/10.2478/acph-2019-0038 |
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| author | Takač Milena Jadrijević-Mladar Magina Joao Daniel Casimiro Takač Tin |
| author_facet | Takač Milena Jadrijević-Mladar Magina Joao Daniel Casimiro Takač Tin |
| author_sort | Takač Milena Jadrijević-Mladar |
| collection | DOAJ |
| description | The impact of the selected entactogens and their o-quinone metabolites on the environment was explored in QSAR studies by the use of predicted molecular descriptors, ADMET properties and environmental toxicity parameters, i.e., acute toxicity in Tetrahymena pyriformis (TOX_ATTP) expressed as Th_pyr_pIGC50/mmol L−1, acute toxicity in Pimephales promelas, the fathead minnow (TOX_FHM) expressed as Minnow LC50/mg L−1, the acute toxicity in Daphnia magna (TOX_DM) expressed as Daphnia LC50/mg L−1 and bioconcentration factor (BCF). |
| format | Article |
| id | doaj-art-bb2fc1724a654c2194c85afa56e8587e |
| institution | Kabale University |
| issn | 1846-9558 |
| language | English |
| publishDate | 2019-12-01 |
| publisher | Sciendo |
| record_format | Article |
| series | Acta Pharmaceutica |
| spelling | doaj-art-bb2fc1724a654c2194c85afa56e8587e2025-02-02T16:53:17ZengSciendoActa Pharmaceutica1846-95582019-12-0169456358410.2478/acph-2019-0038acph-2019-0038Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR studyTakač Milena Jadrijević-Mladar0Magina Joao Daniel Casimiro1Takač Tin2University of Zagreb, Faculty of Pharmacy and Biochemistry, Department of Medicinal Chemistry, 10000ZagrebCroatiaUniversidade de Lisboa, Faculdade de Farmácia, 1649-004Lisboa, PortugalUniversity of Zagreb, Faculty of Chemical Engineering and Technology10000Zagreb, CroatiaThe impact of the selected entactogens and their o-quinone metabolites on the environment was explored in QSAR studies by the use of predicted molecular descriptors, ADMET properties and environmental toxicity parameters, i.e., acute toxicity in Tetrahymena pyriformis (TOX_ATTP) expressed as Th_pyr_pIGC50/mmol L−1, acute toxicity in Pimephales promelas, the fathead minnow (TOX_FHM) expressed as Minnow LC50/mg L−1, the acute toxicity in Daphnia magna (TOX_DM) expressed as Daphnia LC50/mg L−1 and bioconcentration factor (BCF).https://doi.org/10.2478/acph-2019-0038entactogensecstasyadmetcyp metabolismecotoxicityqsar |
| spellingShingle | Takač Milena Jadrijević-Mladar Magina Joao Daniel Casimiro Takač Tin Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study Acta Pharmaceutica entactogens ecstasy admet cyp metabolism ecotoxicity qsar |
| title | Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study |
| title_full | Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study |
| title_fullStr | Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study |
| title_full_unstemmed | Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study |
| title_short | Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study |
| title_sort | evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology a qsar study |
| topic | entactogens ecstasy admet cyp metabolism ecotoxicity qsar |
| url | https://doi.org/10.2478/acph-2019-0038 |
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