Registration Dossier
Registration Dossier
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EC number: 947-361-9 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE Catalogic
2. MODEL (incl. version number) 5.11.19
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles code of components is providesd .see results
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Catalogic is part of the OECD tool box
5. APPLICABILITY DOMAIN
susbstance ae in the applicability domain
Aspects concerning the domain types are checked by the progaram
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Data source
Reference
- Reference Type:
- other:
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Guideline:
- other: QSAR calculation
- Version / remarks:
- Catalogic vs. 5.11.16
- Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
Test material
- Reference substance name:
- Fatty acids, C8-18 (even numbered) and C18 unsatd., reaction products with triethanolamine, di-Me sulfate-quaternized
- IUPAC Name:
- Fatty acids, C8-18 (even numbered) and C18 unsatd., reaction products with triethanolamine, di-Me sulfate-quaternized
- Test material form:
- solid
- Details on test material:
- TEA Esterquat C8-18 and C18 unsat.
Constituent 1
Results and discussion
Bioaccumulation factor
- Key result
- Type:
- BCF
- Value:
- 7.8 L/kg
- Remarks on result:
- other:
- Remarks:
- BCF value refers to all components
Any other information on results incl. tables
| Esterquat C8-18 and C18 unsat. | Smiles | log Kow | Molecular weight | logBCF corrected |
| monoester C18unsat. | CCCCCCCCC=CCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | 4,3 | 540 | 0,87 |
| diester C18unsat. | CCCCCCCCC=CCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCCC=CCCCCCCCC),O{-}S(=O)(=O)OC | 12,6 | 804 | 0,87 |
| triester C18unsat. | CCCCCCCCC=CCCCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCCC=CCCCCCCCC)(CCOC(=O)CCCCCCCC=CCCCCCCCC),O{-}S(=O)(=O)OC | 21,7 | 1083 | 0,87 |
| monoester C18 | CCCCCCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | 4,6 | 542 | 0,87 |
| diester C18 | CCCCCCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCCCCCCCCCCCC),O{-}S(=O)(=O)OC | 13,0 | 808 | 0,87 |
| triester C18 | CCCCCCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCCCCCCCCCCCC)(CCOC(=O)CCCCCCCCCCCCCCCCC),O{-}S(=O)(=O)OC | 21,9 | 1075 | 0,87 |
| monoester C16 | CCCCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | 3,6 | 514 | 0,83 |
| diester C16 | CCCCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCCCCCCCCCC),O{-}S(=O)(=O)OC | 11,0 | 752 | 0,87 |
| triester C16 | CCCCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCCCCCCCCCC)(CCOC(=O)CCCCCCCCCCCCCCC),O{-}S(=O)(=O)OC | 18,9 | 990 | 0,87 |
| triester C14 | CCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCCCCCCCC)(CCOC(=O)CCCCCCCCCCCCC),O{-}S(=O)(=O)OC | 16,0 | 906 | 0,87 |
| monoester C14 | CCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | 2,6 | 486 | 0,8 |
| diester C14 | CCCCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCCCCCCCC),O{-}S(=O)(=O)OC | 9,1 | 696 | 0,87 |
| monoester C12 | CCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | 1,6 | 458 | 0,77 |
| diester C12 | CCCCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCCCCCC),O{-}S(=O)(=O)OC | 7,1 | 640 | 0,87 |
| triester C12 | CCCCCCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCCCCCC)(CCOC(=O)CCCCCCCCCCC),O{-}S(=O)(=O)OC | 13,0 | 822 | 0,87 |
| monoester C10 | CCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | 0,6 | 430 | 0,73 |
| diester C10 | CCCCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCCCC),O{-}S(=O)(=O)OC | 5,2 | 584 | 0,87 |
| triester C10 | CCCCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCCCC)(CCOC(=O)CCCCCCCCC),O{-}S(=O)(=O)OC | 10,1 | 738 | 0,87 |
| monoester C8 | CCCCCCCC(=O)OCCN{+}(C)(CCO)(CCO),O{-}S(=O)(=O)OC | -0,4 | 401 | 0,68 |
| diester C8 | CCCCCCCC(=O)OCCN{+}(C)(CCO)(CCOC(=O)CCCCCCC),O{-}S(=O)(=O)OC | 3,2 | 528 | 0,84 |
| triester C8 | CCCCCCCC(=O)OCCN{+}(C)(CCOC(=O)CCCCCCC)(CCOC(=O)CCCCCCC),O{-}S(=O)(=O)OC | 7,1 | 654 | 0,87 |
The log BCFcorrected is max. 0.87 over all dominant alky chains (C-18 and C18 unsat.) which corresponds to a BCF of 7.6 L/kg.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- Based on QSAR calculations with Catalogic vs. 5.11.16 the BCF for the registered substance is evaluated. Each individual C chain of the UVCB substance is modelled. The log BCFcorrected is max. 0.87 over all dominant alky chain (C-18 and C18 unsat.) which corresponds to a BCF of 7.6 L/kg.
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