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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
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 limited documentation / justification
Justification for type of information:
PREDICTION
3.1 Endpoint (OECD Principle 1)
a. Endpoint: bioconcentration factor (BCF)
b. Dependent variable: bioconcentration factor (BCF)
3.2 Algorithm (OECD Principle 2)
a. Model or sub model name: Individual model BCFBAF included in the Estimation Programs Interface (EPI) Suite.
b. Model version: BCFBAF v3.02 included in EPI-Suite v 4.11, 2012 - 2021
c. Reference to QMRF: The corresponding QMRF named “QSAR Model Reporting Format (QMRF) for BCF estimation” has been compiled on 2011-08-25.
d. Predicted value (model result): BCF= 2.931 L/kg wwt (log BCF= 0.467)
e. Predicted value (comments):
None
f. Input for prediction
The SMILES notation was entered in the initial data entry screen.
An experimental determined log Kow value was provided prior to estimation.
g. Descriptor values: The following parameters were applied:
• log Kow: 1.6 (experimentally determined, Currenta 2009)
• correction factors: Aromatic ring-CH-OH = -0.256.
3.3 Applicability domain (OECD principle 3)
a. Domains:
i. log Kow: With a log Kow value of 1.6, 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 342.35 g/mol 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.
3.4 The uncertainty of the prediction (OECD principle 4)
The rules applied for estimating the BCF of 2-benzofuran-1,3-dione, addition product with 2-(2-hydroxyethoxy)ethanol, ethoxylated appear appropriate. An individual uncertainty for the investigated substance is not available.
3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
Not applicable.



4. ADEQUACY (OPTIONAL)
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.
Principles of method if other than guideline:
Calculated with BCFBAF Program v3.0, © 2000 U.S. Environmental Protection Agency . The estimation methodology is based on the chemical structure of an organic compound and its log octanol-water partition coefficient (Kow). Depending on chemical structure, structural correction factors are applied.

GLP compliance:
no
Radiolabelling:
no
Test organisms (species):
other: none, estimated by calculation
Reference substance (positive control):
no
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: BCF Program v2.17
- Result based on measured log Kow of: 1.60 (Currenta, 2009)
Type:
BCF
Value:
2.93
Basis:
whole body w.w.
Remarks:
calculation
Calculation basis:
steady state
Remarks on result:
other: log Kow 1.6 is used for calculation

 Any decomposition of the substance in water is not considered by the program.

Validity criteria fulfilled:
yes
Conclusions:
According to the bioconcentration factor BCF of 2.93 the test item does not have a bioaccumulation potential (Currenta, 2021)
Executive summary:

According to the bioconcentration factor BCF of 2.93 the test item does not have a bioaccumulation potential (Currenta, 2021)

Description of key information

A BCF of 2.9 is estimated for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-hydroxyethyl phthalate , the representative of this UVCB-substance, using the EPI Suite program, v. 4.0 (Currenta, 2010).

Key value for chemical safety assessment

BCF (aquatic species):
2.9 L/kg ww

Additional information

Measured bioconcentration factors (BCF) obtained in bioaccumulation studies for the substance are not available. However, from the octanol-water partition coefficient a bioconcentration factor can be calculated with the BCFBAF-Program. As the substance is a UVCB-substance, 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-hydroxyethyl phthalate was used as the representative of this UVCB-substance for calculation. Taking the measured logKow of 1.6 into account a BCF of 2.9 is estimated by the program. This value is supported by the logKow, indicates that the substance has no potential for bioaccumulation.

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