Registration Dossier

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021-07-27
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
Estimation Program Interface EPI-Suite version 4.11

2. MODEL (incl. version number)
BCFBAF v3.01 included in EPISuite v 4.11, 2000 - 2012


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation was entered in the initial data entry screen.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY
a. Domains:
i. log Kow: With a log Kow value of 2.70, the substance is within the range of the training set (Non-Ionics: -1.37 – 11.26/ Ionics: -6.50 – 7.86).
Molecular weight: With a molecular weight of 154.17 g/mole the substance is within the range of the training set (Non-Ionics 68.08 – 959.17/ Ionics 102.13 – 991.80).
ii. Structural fragment domain: Not applicable as the BCF is not estimated on the basis of fragments.
iii. Mechanism domain: No information available.
iv. Metabolic domain, if relevant: Not relevant.

b. Structural analogues: Not relevant as the BCF is not estimated based on structural fragments.
c. Considerations on structural analogues: Not relevant.
3.2 The uncertainty of the prediction (OECD principle 4)
The rules applied for estimating the BCF of the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
3.3 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
Not applicable.


5. ADEQUACY OF THE RESULT
4.1 Regulatory purpose: The data may be used for regulatory purpose.
4.2 Approach for regulatory interpretation of the model result: If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment.
4.3 Outcome: The estimation of the bioconcentration factor (BCF) yields a useful result for further evaluation.
4.4 Conclusion: The result is considered as useful for regulatory purposes.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR calculation
GLP compliance:
no
Temp.:
25 °C
pH:
7
Type:
BCF
Value:
28.3 L/kg
Basis:
whole body w.w.
Remarks on result:
other: calculated
Validity criteria fulfilled:
yes
Conclusions:
The BCF was calculated using BCFBAF v3.01 included in EPISuite v 4.11, 2000 - 2012
And was determined to be 28.3 L/kg (wwt).
Executive summary:

The BCF was calculated using BCFBAF v3.01 included in EPISuite v 4.11, 2000 - 2012 And was determined to be 28.3 L/kg (wwt).


 

Description of key information

The BCF was calculated using BCFBAF v3.01 included in EPISuite v 4.11, 2000 - 2012  And was determined to be 28.3 L/kg (wwt).


 

Key value for chemical safety assessment

BCF (aquatic species):
28.3 L/kg ww

Additional information

Categories Display