Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
basic toxicokinetics, other
Type of information:
other: weight of evidence based on QSAR assessment and literature search
Adequacy of study:
weight of evidence
Study period:
2022
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2022
Report date:
2022

Materials and methods

Objective of study:
absorption
distribution
excretion
metabolism
Test guideline
Qualifier:
no guideline required
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
[3aR-(3aα,5aβ,9aα,9bβ)]decahydro-3a,6,6,9a-tetramethylnaphth[2,1-b]furan-2(1H)-one
EC Number:
209-269-0
EC Name:
[3aR-(3aα,5aβ,9aα,9bβ)]decahydro-3a,6,6,9a-tetramethylnaphth[2,1-b]furan-2(1H)-one
Cas Number:
564-20-5
Molecular formula:
C16H26O2
IUPAC Name:
[3aR-(3aα,5aβ,9aα,9bβ)]decahydro-3a,6,6,9a-tetramethylnaphth[2,1-b]furan-2(1H)-one
Test material form:
solid

Results and discussion

Toxicokinetic / pharmacokinetic studies

Details on absorption:
Due to lipophilic properties of the substance it is assumed it can be absorbed through the skin. No studies on dermal absorption have been performed.
Details on distribution in tissues:
No target organs toxicity has been observed in the performed studies. Nothing additional is known over distribution in tissues.
Details on excretion:
No studies have been performed on the substance excretion. Due to lipophilic properties of the substance, it may be excreted with urine from kidneys only once transformed to more hydrohilipc form. The substance can also be excreted via bile to intestinal tract, and then with feces.

Metabolite characterisation studies

Metabolites identified:
yes
Details on metabolites:
QSAR assessment indiactes 7 potential sclareolide metabolites using rat liver S9 metabolsim simulator. SMILES of the metabolites are: CC1(C)CCCC2(C)C1CCC(C)(O)C2CC(O)=O; CC1(C)CCCC2(C)C1CCC1(CO)OC(=O)CC21; CC1(C)CCCC2(C)C1CCC1(OC(=O)CC21)C(O)=O; CC1(C)CCCC2(C)C1CCC1(OC(=O)CC21)C=O; CC1(CO)CCCC2(C)C1CCC1(C)OC(=O)CC12; CC12CCC3C(C)(CCCC3(C)C(O)=O)C1CC(=O)O2; CC12CCC3C(C)(CCCC3(C)C1CC(=O)O2)C=O

Bioaccessibility (or Bioavailability)

Bioaccessibility (or Bioavailability) testing results:
The substance can be considered as bioavailable if administered orally based on Lipinski's Rule of Five
Not more than 5 hydrogen bond donors (nitrogen or oxygen atoms with one or more hydrogen atoms);
Not more than 10 hydrogen bond acceptors (nitrogen or oxygen atoms);
A molecular weight under 500 g/mol;
A partition coefficient log P less than 5;

Applicant's summary and conclusion

Conclusions:
The substance can be absorbed both orally and dermally and may form a range of metabolites in the living organism. No effects from the metabolites have been observed. No target organs have been indicated based on the currently availbale studies. Due to lipohilicity urine excretion is only possible once the substance has been transformed to more hydrophilic form, bile excretion inot intestine is another possible route.