Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Remarks:
Metabolism was calculated with the OECD QSAR Toolbox Version 3.2
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Metabolism was calculated with the OECD QSAR Toolbox Version 3.2
Justification for type of information:
QSAR prediction

Data source

Reference
Reference Type:
other: Metabolism was calculated with the OECD QSAR Toolbox Version 3.2
Title:
Unnamed
Year:
2014
Report date:
2014

Materials and methods

Objective of study:
metabolism
Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
The metabolism of dibenzyl ether was calculated with the OECD QSAR Toolbox Version 3.2.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Dibenzyl ether
EC Number:
203-118-2
EC Name:
Dibenzyl ether
Cas Number:
103-50-4
Molecular formula:
C14H14O
IUPAC Name:
[(benzyloxy)methyl]benzene
Details on test material:
not applicable - QSAR
Radiolabelling:
no

Test animals

Species:
other: not applicable - QSAR
Strain:
other: not applicable - QSAR
Sex:
not specified

Administration / exposure

Route of administration:
other: not applicable - QSAR
Vehicle:
other: not applicable - QSAR
Duration and frequency of treatment / exposure:
not applicable - QSAR
Doses / concentrations
Remarks:
Doses / Concentrations:
not applicable - QSAR
No. of animals per sex per dose / concentration:
not applicable - QSAR
Control animals:
other: not applicable - QSAR

Results and discussion

Preliminary studies:
not applicable - QSAR

Toxicokinetic / pharmacokinetic studies

Details on absorption:
not applicable - QSAR calculation of metabolites
Details on distribution in tissues:
not applicable - QSAR calculation of metabolites
Details on excretion:
not applicable - QSAR calculation of metabolites

Metabolite characterisation studies

Metabolites identified:
yes
Details on metabolites:
The rat liver metabolism simulator of the QSAR toolbox Version 3.2 suggests 5 metabolites. The metabolites have one hydroxylgroup in meta or para position in one or both aromatic rings or two hydroxyl-groups in meta/para-position to the ether bound in one aromatic ring.
The autoxidation and hydrolysis simulator of the QSAR toolbox Version 3. 2 proposes benzyl alcohol, benzaldehyde and benzoic acid as metabolites (structural formula see attached document).

Bioaccessibility (or Bioavailability)

Bioaccessibility (or Bioavailability) testing results:
not applicable - QSAR calculation of metabolites

Any other information on results incl. tables

The rat liver metabolism simulator of the QSAR toolbox Version 3.2 suggest 5 metabolites. The metabolites have one hydroxylgroup in meta or para position in one or both aromatic rings or two hydroxyl-groups in meta/para-position to the ether bound in one aromatic ring. The autoxidation and hydrolysis simulator of the QSAR toolbox Version 3. 2 proposes benzaldehyde and benzoic acid and their precursors as metabolites (structural formula see attachted document).

Applicant's summary and conclusion

Executive summary:

The metabolism of dibenzyl ether was calculated with the OECD QSAR Toolbox Version 3.2. The rat liver metabolism simulator of the QSAR toolbox suggest 5 metabolites. The metabolites have one hydroxylgroup in meta or para position in one or both aromatic rings or two hydroxyl-groups in meta/para-position to the ether bound in one aromatic ring. The autoxidation and hydrolysis simulator of the QSAR toolbox Version 3.2 proposes benzaldehyde and benzoic acid and their precursors as metabolites (structural formula see attachted document).