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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
Run on 2013-04
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
Remarks:
The bioconcentration factor (BCF) of the substance was evaluated with the most recent model from BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is within the domain of the Arnot-Gobas BCFBAF model based on the fragments present in the BCFBAF database.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See QMRF and QPRF in "Attached background material" and in "Any other information on materials and methods incl. tables" (the QMRF is only available for the former version of the QSAR model).
GLP compliance:
no
Specific details on test material used for the study:
- log Pow: 4.8 (experimental result)
Radiolabelling:
no
Details on sampling:
Not applicable
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable
Test organisms (species):
no data
Details on test organisms:
Not applicable
Test type:
other: QSAR
Water / sediment media type:
not specified
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
TOC:
Not applicable
Salinity:
Not applicable
Details on test conditions:
Not applicable
Nominal and measured concentrations:
Not applicable
Reference substance (positive control):
no
Details on estimation of bioconcentration:
Not applicable
Type:
BCF
Value:
234 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas method, including biotransformation rate estimates, upper trophic. log BCF = 2.369
Type:
BCF
Value:
309.2 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas method, including biotransformation rate estimates, mid trophic. log BCF = 2.490
Key result
Type:
BCF
Value:
334.6 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas method, including biotransformation rate estimates, lower trophic. log BCF = 2.524
Details on kinetic parameters:
Not applicable
Metabolites:
Not applicable
Results with reference substance (positive control):
Not applicable
Details on results:
Based on the biodegradation potential of the substance, it's more relevant to consider the result including biotransformation rate estimates instead of the result assuming a biotransformation rate of zero.
Reported statistics:
Not applicable

Arnot-Gobas BCF model (Whole body Primary Biotransformation Rate estimate for fish):

TYPE

NUM

LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

Frag

Frag

Frag

Frag

L Kow

MolWt

Const

1

1

4

4

2

*

*

*

Ester [-C(=O)-O-C]

Carbon with 4 single bonds & no hydrogens

Methyl [-CH3]

-CH2- [cyclic]

-CH- [cyclic]

Log Kow = 4.80 (user-entered)

Molecular Weight Parameter

Equation Constant

-0.7605

-0.2984

0.2451

0.0963

0.0126

0.3073

-0.7605

-0.2984

0.9804

0.3850

0.0252

1.4752

-0.5085

-1.5058

RESULT

RESULT

NOTE

Log Bio Half-life (days)

Bio Half-life (days)

Bio Half-life Normalized to 10 g fish at 15°C

-0.2387

0.5772

Biotransformation rate constant:kM (rate constant) = 1.201 / day (10 gram fish).

Arnot-Gobas BCFBAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 2.369 (BCF = 234 L/Kg wet-wt).

Estimated Log BCF (mid trophic) = 2.490 (BCF = 309.2 L/Kg wet-wt).

Estimated Log BCF (lower trophic) = 2.524 (BCF = 334.6 L/Kg wet-wt).

Arnot-Gobas BCFBAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 3.742 (BCF = 5515 L/Kg wet-wt).

Validity criteria fulfilled:
yes
Conclusions:
The worst case Arnot-Gobas BCF for the substance is estimated at 334.6 L/Kg wet-wt (log BCF = 2.524), for the lower trophic, including biotransformation rate estimates.
Executive summary:

The bioconcentration factor (BCF) of the substance was evaluated with the most recent model from BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is within the domain of the BCFBAF model based on the fragments present in the BCFBAF database.

Based on the biodegradation potential of the substance, it's more relevant to consider the result obtain with Arnot-Gobas Method, including biotransformation rate estimates instead of the result assuming a biotransformation rate of zero. The worst case Arnot-Gobas BCF for the substance is estimated at 334.6 L/Kg wet-wt (log BCF = 2.524), for the lower trophic, including biotransformation rate estimates.

Description of key information

Arnot-Gobas BCFBAF model v3.01 from EPI Suite v4.1, key data:

BCF = 334.6 L/kg whole body weight

Key value for chemical safety assessment

BCF (aquatic species):
334.6 L/kg ww

Additional information

The key data point is not experimental but the bioconcentration factor (BCF) of the registered substance was evaluated with the most recent model from BCFBAF model v3.01 from EPI Suite v4.1, which fulfilled all OECD principles. The substance is within the domain of the Arnot-Gobas BCFBAF model based on the fragments present in the BCFBAF database.

Based on the biodegradation potential of the substance, it's more relevant to consider the result obtain with the Arnot-Gobas Method, including biotransformation rate estimates instead of the result assuming a biotransformation rate of zero. The BCF values of the substance are lower than 500 L/kg in all three general trophic levels of fish (lower, middle and upper). The worst case Arnot-Gobas BCF for the substance is estimated for the lower trophic level at 334.6 L/Kg wet-wt (log BCF = 2.524), including biotransformation rate estimates.