Registration Dossier
Registration Dossier
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EC number: 203-419-9 | CAS number: 106-65-0
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics in vivo
- Remarks:
- Rat metabolism simulator
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- October 10, 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- See the attached justification.
Data source
Reference
- Reference Type:
- publication
- Title:
- QSAR Application Toolbox Workflow
- Author:
- Laboratory of Mathematical Chemistry, Bourgas University “Prof. Assen Zlatarov” Bulgaria
- Year:
- 2 015
- Bibliographic source:
- https://echa.europa.eu/documents/10162/22838464/QSAR_Toolbox_workflow_en.pdf/
Materials and methods
- Objective of study:
- metabolism
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Prediction made using QSAR Toolbox v.4.3.1 Database version: 4.3.1
Test material
- Reference substance name:
- Dimethyl succinate
- EC Number:
- 203-419-9
- EC Name:
- Dimethyl succinate
- Cas Number:
- 106-65-0
- Molecular formula:
- C6H10O4
- IUPAC Name:
- dimethyl succinate
Constituent 1
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
Results and discussion
Main ADME results
- Type:
- metabolism
- Results:
- The rat liver metabolic simulator of the (Q)SAR Toolbox v4.3.1 suggest 5 metabolites.
Metabolite characterisation studies
- Metabolites identified:
- yes
- Details on metabolites:
- CAS number CAS name SMILES Molecular Formula Lipinski's Rule-of-five Blood brain barrier Oral absorption Skin permeability
50-00-0 Formaldehyde C=O CH2O Bioavailable Poor permeability Highly absorbed High skin permeability
67-56-1 Methanol CO CH4O Bioavailable Poor permeability Moderately absorbed High skin permeability
3878-55-5 Monomethyl succinate COC(=O)CCC(O)=O C5H8O4 Bioavailable Poor permeability Highly absorbed High skin permeability
110-15-6 Succinic acid OC(=O)CCC(O)=O C4H6O4 Bioavailable Poor permeability Moderately absorbed High skin permeability
64-18-6 Formic acid OC=O CH2O2 Bioavailable Poor permeability Highly absorbed High skin permeability
Applicant's summary and conclusion
- Conclusions:
- The rat liver metabolic simulator of the (Q)SAR Toolbox v4.3.1 suggest 5 metabolites for diethyl succinate, having similar mechanistic profiles:
Blood brain barrier: Poor permeability
Oral absorption: Moderately/Highly absorbed
Skin permeability: High skin permeability - Executive summary:
Dimethyl succinate, as well as its metabolites, appears to be bioavailable.
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