Registration Dossier
Registration Dossier
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EC number: 231-472-8 | CAS number: 7575-23-7
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Expert judgement is combined with the prediction of metabolism provided by the OECD QSAR Application Toolbox.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
- Objective of study:
- toxicokinetics
- Principles of method if other than guideline:
- No guideline exists for this type of appraisal.
- GLP compliance:
- no
Test material
- Reference substance name:
- Pentaerythritol tetrakis(3-mercaptopropionate)
- EC Number:
- 231-472-8
- EC Name:
- Pentaerythritol tetrakis(3-mercaptopropionate)
- Cas Number:
- 7575-23-7
- Molecular formula:
- C17H28O8S4
- IUPAC Name:
- 3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
- Details on test material:
- not applicable
Constituent 1
Test animals
- Species:
- other: in silico modelling
- Details on test animals or test system and environmental conditions:
- not applicable
Administration / exposure
- Route of administration:
- other: oral and dermal route are considered
- Details on exposure:
- not applicable
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- Oral absorption is predicted to be high. The Danish QSAR database predicts an oral absorption of 95% following a dose of 1 mg. The Danish QSAR database predicts a very low dermal absorption of 0.00001 mg/cm²/event.
- Type:
- distribution
- Results:
- The substance will be hydrolysed and the hydrolysis products are very polar and are predicted to have no accumulation potential. They are expected to enter the urine shortly after systemic absorption.
- Type:
- excretion
- Results:
- The hydrolysis products of PETMP as well as the oxidised metabolites are very polar and will be excreted rapidly via urine. Faecal excretion is not expected.
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- Oral absorption is predicted to be high. The Danish QSAR database predicts an oral absorption of 95% following a dose of 1 mg. The Danish QSAR database predicts a very low dermal absorption of 0.00001 mg/cm²/event.
- Details on distribution in tissues:
- The substance will be hydrolysed and the hydrolysis products are very polar and are predicted to have no accumulation potential. They are expected to enter the urine shortly after systemic absorption.
- Details on excretion:
- The hydrolysis products of PETMP as well as the oxidised metabolites are very polar and will be excreted rapidly via urine. Faecal excretion is not expected.
Metabolite characterisation studies
- Metabolites identified:
- not measured
- Details on metabolites:
- PETMP will undergo enzymatic and non-enzymatic ester hydrolysis. The resulting molecules, 3-mercaptopropionate and pentaerythritol, are highly soluble in water. Both substances can be further oxidised (-SH to -SO3H; -CH2OH to -COOH).
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results: no bioaccumulation potential based on study results
PETMP is predicted to be bioavailable via the oral route but is very poorly absorbed via skin.
PETMP is expected to undergo stepwise hydrolysis of the ester bonds yielding 3-mercaptopropionate and pentaerythritol. Concomitant oxidation of the hydrolysis products is likely.
Both substances are very polar and thus subject to renal elimination. Tissue accumulation can be excluded. - Executive summary:
The toxicokinetic behaviour of PETMP [pentaerythritol tetrakis(3-mercaptopropionate)] was assessed. The OECD QSAR Application Toolbox was used to make a qualitative prediction of metabolites formed in liver, skin and gastrointestinal tract.
The Danish QSAR Database was used to predict dermal and oral bioavailability of PETMP.
The fate of these metabolites is predicted on the basis of their chemical structure based on expert judgement.
PETMP is predicted to be bioavailable via the oral route but is very poorly absorbed via skin.
PETMP is expected to undergo stepwise hydrolysis of the ester bonds yielding 3-mercaptopropionate and pentaerythritol. Both substances are very polar and thus subject to renal elimination.
Tissue accumulation can be excluded.
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