Registration Dossier

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:
2017
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
Name:
Unnamed
Type:
Constituent
Test material form:
solid
Details on test material:
TEA Esterquat C8-18 and C18 unsat.

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.