Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling
The paper presents the collection of physicochemical parameters of bisphenol A (BPA) and its sulfate (BPAS) and glucuronide (BPAG) conjugates, accompanied by data characterizing their absorption, distribution, metabolism and excretion (ADME) behavior following oral administration of BPA. The data we...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-06-01
|
| Series: | Data in Brief |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340923002202 |
| _version_ | 1797798085595758592 |
|---|---|
| author | Barbara Wiśniowska Susanne Linke Sebastian Polak Zofia Bielecka Andreas Luch Ralph Pirow |
| author_facet | Barbara Wiśniowska Susanne Linke Sebastian Polak Zofia Bielecka Andreas Luch Ralph Pirow |
| author_sort | Barbara Wiśniowska |
| collection | DOAJ |
| description | The paper presents the collection of physicochemical parameters of bisphenol A (BPA) and its sulfate (BPAS) and glucuronide (BPAG) conjugates, accompanied by data characterizing their absorption, distribution, metabolism and excretion (ADME) behavior following oral administration of BPA. The data were collected from open literature sources and publicly available databases. Additionally, data calculated by using the MarvinSketch 18.30.0 software or predicted by relevant QSAR models built in Simcyp® Simulator were also used. All data were analysed and are fit for purpose if necessary to ensure a reliable prediction of pharmacokinetics of BPA and its conjugates. The data selection process and reasoning for fitting is provided to allow critical assessment and to ensure data transparency. Finally, the sensitivity analysis was performed to assess the influence of the selected parameters on the PBPK model predictions. |
| first_indexed | 2024-03-13T03:58:10Z |
| format | Article |
| id | doaj.art-90d58f82b56f43e2b5536df685ba0b1b |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-03-13T03:58:10Z |
| publishDate | 2023-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-90d58f82b56f43e2b5536df685ba0b1b2023-06-22T05:03:35ZengElsevierData in Brief2352-34092023-06-0148109101Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modellingBarbara Wiśniowska0Susanne Linke1Sebastian Polak2Zofia Bielecka3Andreas Luch4Ralph Pirow5Faculty of Pharmacy, Jagiellonian University Medical College, Medyczna 9 Street, 30-688 Kraków, PolandGerman Federal Institute for Risk Assessment (BfR), Department of Chemical and Product Safety, Max-Dohrn-Straße 8-10, 10589 Berlin, Germany; Department of Biology, Chemistry, Pharmacy, Institute of Pharmacy, Freie Universität Berlin, Berlin, GermanyFaculty of Pharmacy, Jagiellonian University Medical College, Medyczna 9 Street, 30-688 Kraków, Poland; Simcyp Division, Certara UK Limited, Level 2-Acero, 1 Concourse Way, Sheffield S1 2BJ, UKFaculty of Pharmacy, Jagiellonian University Medical College, Medyczna 9 Street, 30-688 Kraków, Poland; Simcyp Division, Certara UK Limited, Level 2-Acero, 1 Concourse Way, Sheffield S1 2BJ, UKGerman Federal Institute for Risk Assessment (BfR), Department of Chemical and Product Safety, Max-Dohrn-Straße 8-10, 10589 Berlin, Germany; Department of Biology, Chemistry, Pharmacy, Institute of Pharmacy, Freie Universität Berlin, Berlin, GermanyGerman Federal Institute for Risk Assessment (BfR), Department of Chemical and Product Safety, Max-Dohrn-Straße 8-10, 10589 Berlin, Germany; Corresponding author at: Department of Chemical and Product Safety, German Federal Institute for Risk Assessment (BfR), Max-Dohrn-Straße 8-10, 10589 Berlin, Germany.The paper presents the collection of physicochemical parameters of bisphenol A (BPA) and its sulfate (BPAS) and glucuronide (BPAG) conjugates, accompanied by data characterizing their absorption, distribution, metabolism and excretion (ADME) behavior following oral administration of BPA. The data were collected from open literature sources and publicly available databases. Additionally, data calculated by using the MarvinSketch 18.30.0 software or predicted by relevant QSAR models built in Simcyp® Simulator were also used. All data were analysed and are fit for purpose if necessary to ensure a reliable prediction of pharmacokinetics of BPA and its conjugates. The data selection process and reasoning for fitting is provided to allow critical assessment and to ensure data transparency. Finally, the sensitivity analysis was performed to assess the influence of the selected parameters on the PBPK model predictions.http://www.sciencedirect.com/science/article/pii/S2352340923002202BPABisphenol APBPKADMEModellingOral route |
| spellingShingle | Barbara Wiśniowska Susanne Linke Sebastian Polak Zofia Bielecka Andreas Luch Ralph Pirow Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling Data in Brief BPA Bisphenol A PBPK ADME Modelling Oral route |
| title | Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling |
| title_full | Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling |
| title_fullStr | Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling |
| title_full_unstemmed | Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling |
| title_short | Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling |
| title_sort | data on adme parameters of bisphenol a and its metabolites for use in physiologically based pharmacokinetic modelling |
| topic | BPA Bisphenol A PBPK ADME Modelling Oral route |
| url | http://www.sciencedirect.com/science/article/pii/S2352340923002202 |
| work_keys_str_mv | AT barbarawisniowska dataonadmeparametersofbisphenolaanditsmetabolitesforuseinphysiologicallybasedpharmacokineticmodelling AT susannelinke dataonadmeparametersofbisphenolaanditsmetabolitesforuseinphysiologicallybasedpharmacokineticmodelling AT sebastianpolak dataonadmeparametersofbisphenolaanditsmetabolitesforuseinphysiologicallybasedpharmacokineticmodelling AT zofiabielecka dataonadmeparametersofbisphenolaanditsmetabolitesforuseinphysiologicallybasedpharmacokineticmodelling AT andreasluch dataonadmeparametersofbisphenolaanditsmetabolitesforuseinphysiologicallybasedpharmacokineticmodelling AT ralphpirow dataonadmeparametersofbisphenolaanditsmetabolitesforuseinphysiologicallybasedpharmacokineticmodelling |