Registration Dossier
Registration Dossier
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EC number: 230-743-8 | CAS number: 7299-99-2
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- August 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR calculation method. A validated QPRF is attached. The substance is recognised as part of the rulebase utilised by the EPI Suite model data set, and is in model Applicability Domain. Further details can be found within the appended report below or at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. This system is recognised in ECHA Guidance document CHAPTER R.6 – QSARS AND GROUPING OF CHEMICALS, ref R.6.1.4.3 Use of (Q)SARs for PBT (vPvB) assessment
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR prediction using US EPA On-Line EPI Suite™ BCFBAF v3.01
- Deviations:
- no
- Principles of method if other than guideline:
- The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,2-bis[[(2-ethyl-1-oxohexyl)oxy]methyl]propane-1,3-diyl bis(2-ethylhexanoate)
- EC Number:
- 230-743-8
- EC Name:
- 2,2-bis[[(2-ethyl-1-oxohexyl)oxy]methyl]propane-1,3-diyl bis(2-ethylhexanoate)
- Cas Number:
- 7299-99-2
- Molecular formula:
- C37H68O8
- IUPAC Name:
- 3-[(2-ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoate
- Test material form:
- other: Not applicable; QSAR derivation
- Details on test material:
- CAS 7299-99-2
SMILES Code: CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
Constituent 1
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
Not applicable - QSAR - Radiolabelling:
- no
Sampling and analysis
- Details on sampling:
- Not applicable - QSAR
Test solutions
- Vehicle:
- no
- Details on preparation of test solutions, spiked fish food or sediment:
- Not applicable - QSAR
Test organisms
- Test organisms (species):
- other: Not applicable - QSAR
- Details on test organisms:
- Not applicable - QSAR
Study design
- Route of exposure:
- other: Not applicable - QSAR
- Test type:
- other: Not applicable - QSAR
- Water / sediment media type:
- not specified
Test conditions
- Hardness:
- Not applicable - QSAR
- Test temperature:
- Not applicable - QSAR
- pH:
- Not applicable - QSAR
- Dissolved oxygen:
- Not applicable - QSAR
- TOC:
- Not applicable - QSAR
- Salinity:
- Not applicable - QSAR
- Details on test conditions:
- Not applicable - QSAR
- Nominal and measured concentrations:
- Not applicable - QSAR
- Details on estimation of bioconcentration:
- Please refer to QPRF and QMRF attachments below
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- 32.14 L/kg
- Basis:
- other: QSAR
- Calculation basis:
- other: QSAR
- Remarks on result:
- other: Estimated Log BCF =1.507
- Remarks:
- Conc.in environment / dose:All isomers of the reaction mass
- Details on kinetic parameters:
- Not applicable - QSAR
- Metabolites:
- Not applicable - QSAR
- Results with reference substance (positive control):
- Not applicable - QSAR
- Details on results:
- Model assessment: Prediction is logBCF = Estimated Log BCF = 1.507, the result appears reliable. Similar molecules found in the training set have experimental values that agree with the target compound predicted value.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The model is considered to be appropriate for assessment. Strongly similar compounds with known experimental value in the training set were found.
The accuracy of prediction for similar molecules found in the training set is good. The model is considered suitable for use in the context of a weight of evidence approach. The substance is not considered to be bioaccumulative or very bioaccumulative on the basis of the results observed. - Executive summary:
The model is considered to be appropriate for assessment. Strongly similar compounds with known experimental value in the training set were found.
The accuracy of prediction for similar molecules found in the training set is good. The model is considered suitable for use in the context of a weight of evidence approach. The substance is not considered to be bioaccumulative or very bioaccumulative on the basis of the results observed.
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