Registration Dossier

Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
OASIS Catalogic v5.12.1

2. MODEL (incl. version number)
BCF base-line model v02.09 - July 2017

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the Bioconcentration factor (BCF) as required information point according to Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species (preferably fish);
further related predictions: Apparent effect of mitigating factors / Maximum bioconcentration factor (BCFmax) / Maximum diameter of energetically stable conformers / Whole body primary biotransformation half-life / Metabolic biotransformation rate constant Km / Metabolites and their quantitative distribution
- See attached QPRF for reliability assessment.

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Simulation of chemical metabolism for fate and hazard assessment. III. New developments of the bioconcentration factor base-line model.
Author:
S. Dimitrov, N. Dimitrova, D. Georgieva, K. Vasilev, T. Hatfield, J. Straka & O. Mekenyan.
Year:
2012
Bibliographic source:
SAR and QSAR in Environ. Res. (2012) 23(1-2): 17-36.
Reference Type:
publication
Title:
Simulation of chemical metabolism for fate and hazard assessment. I. Approach for simulating metabolism, SAR and QSAR
Author:
Dimitrov, S., Pavlov, T., Veith, G., Mekenyan, O.
Year:
2011
Bibliographic source:
Environ. Res. 22(7-8): 699-718
Reference Type:
publication
Title:
Base-line model for identifying the bioaccumulation potential of chemicals
Author:
Dimitrov S, Dimitrova N, Parkerton T, Comber M, Bonnell M, Mekenyan O
Year:
2005
Bibliographic source:
SAR and QSAR in Environmental Research, 16(6), 1-24
Reference Type:
grey literature
Title:
Discussion paper for the TC NES subgroup on PBTs. Rep. ACHS/06/11A
Author:
Comber M, Robertson S, Sijm DTHM
Year:
2006
Bibliographic source:
EU Commission, Technical Committee on New and Existing Substances (TC NES)
Reference Type:
other: Catalogic calculation
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Principles of method if other than guideline:
Calculation using Catalogic v.5.12.1, BCF base-line model v.02.09
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Test conditions

Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: OASIS Catalogic v5.12.1 [BCF base line model - v.02.09]

Results and discussion

Bioaccumulation factoropen allclose all
Type:
BCF
Value:
7.41 L/kg
Remarks on result:
other: considering all mitigating factors; the substance is not completely within the applicability domain of the model.
Type:
BCF
Value:
9.14 L/kg
Remarks on result:
other: without considering any mitigating factors; the substance is not completely within the applicability domain of the model.

Applicant's summary and conclusion