Registration Dossier
Registration Dossier
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Reaction mass of 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]methyl]oxirane and 1,3-bis[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]propan-2-ol and 1-[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]-3-[4-[[4-[3-[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]-2-hydroxy-propoxy]-3,5-dimethyl-phenyl]methyl]-2,6-dimethyl-phenoxy]propan-2-ol
EC number: 941-357-0 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: BCFBAF module of the EPIWIN programme and Toxicity estimation software tool (TEST)
2. MODEL (incl. version number): BCFBAF v.3.01 and TEST version 4.2.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Cc1cc(cc(c1OCC2CO2)C)Cc3cc(c(c(c3)C)OCC4CO4)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Full details provided in attachments in 'attached justification' section of IUCLID.
5. APPLICABILITY DOMAIN
Full details provided in attachments in 'attached justification' section of IUCLID.
6. ADEQUACY OF THE RESULT
The QSAR results are prepared to highlight the low bioaccumulation potential of the main constituent 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]methyl]oxirane (present at 65-80% in the reaction mass).
The remaining two constituents have a much greater molecular weight than the one selected, and accordingly are both outside the applicability domain of the QSAR models utilised. However, the worst case constituent in terms of its potential for bioavailability based on its relatively low molecular weight, is suitable for QSAR assessment and the maximum BCF range obtained (446.7) is lower than the EU CLP cut-off criteria (< 500), indicating low bioaccumulation potential. The results of both QSAR tools also indicate that the BCF value as < 2000 indicating that B and vB criteria are not relevant for the reaction mass based on the most conservative constituent.
The substance also has a low Log Kow value (< 4.5), indicating the reaction mass has a low potential for bioaccumulation.
Data source
Materials and methods
Test material
- Reference substance name:
- 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]methyl]oxirane
- Molecular formula:
- C23H28O4
- IUPAC Name:
- 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethyl-phenoxy]methyl]oxirane
- Test material form:
- not specified
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- ca. 100 - ca. 413.3 dimensionless
- Basis:
- not specified
- Remarks on result:
- other: QSAR result
- Remarks:
- BCFBAF program
- Type:
- BCF
- Value:
- ca. 28.2 - ca. 446.7 dimensionless
- Remarks on result:
- other: QSAR result
- Remarks:
- TEST program
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- Fulfils applicability domain for each QSAR model
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