Journal: Data in Brief

Article Title: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

doi: 10.1016/j.dib.2023.109101

Figure Lengend Snippet: Physicochemical properties, blood binding and ADME parameters of BPA.

Article Snippet: Description of data collection , Data on compounds’ physicochemical and ADME properties were collected from published articles, reports, databases (Pubchem) and web documents, calculated in MarvinSketch 18.30.0 ( http://www.chemaxon.com ), or were predicted by the use of Simcyp built-in QSAR models. Primary (i.e., raw) data involving simulated data on blood concentrations and cumulative urinary excretions were predicted using Simcyp® Simulator V21. Secondary data involving experimental toxicokinetic data for PBPK model verification were obtained from available literature sources..

Techniques: Binding Assay, Recombinant

Journal: Data in Brief

Article Title: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

doi: 10.1016/j.dib.2023.109101

Figure Lengend Snippet: Physicochemical properties, blood and ADME parameters of BPAG and BPAS.

Article Snippet: Description of data collection , Data on compounds’ physicochemical and ADME properties were collected from published articles, reports, databases (Pubchem) and web documents, calculated in MarvinSketch 18.30.0 ( http://www.chemaxon.com ), or were predicted by the use of Simcyp built-in QSAR models. Primary (i.e., raw) data involving simulated data on blood concentrations and cumulative urinary excretions were predicted using Simcyp® Simulator V21. Secondary data involving experimental toxicokinetic data for PBPK model verification were obtained from available literature sources..

Techniques: Binding Assay

Journal: Data in Brief

Article Title: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

doi: 10.1016/j.dib.2023.109101

Figure Lengend Snippet:

Article Snippet: Description of data collection , Data on compounds’ physicochemical and ADME properties were collected from published articles, reports, databases (Pubchem) and web documents, calculated in MarvinSketch 18.30.0 ( http://www.chemaxon.com ), or were predicted by the use of Simcyp built-in QSAR models. Primary (i.e., raw) data involving simulated data on blood concentrations and cumulative urinary excretions were predicted using Simcyp® Simulator V21. Secondary data involving experimental toxicokinetic data for PBPK model verification were obtained from available literature sources..

Techniques: Mutagenesis, Drug discovery