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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
no
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
no
Key result
Temp.:
25 °C
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : c12OC4=CC(=N(OC(=O)C)(CC)(CC))C=CC4=C(c3c(C(=O)O)cccc3)c1ccc(N(CC)CC)

c2

CHEM : Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate

MOL FOR: C30 H34 N2 O5

MOL WT : 502.62

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 2.47 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.06 (BAF = 114 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.08

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated bioconcentration factor (BCF) of test chemical was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Various predicted data for the target compound and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program (v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) of test chemical was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance was estimated to be 66 dimensionless . The predicted BCF result is based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the test chemical, Long term studies was conducted to understand the potential of test chemical to get  bioaccumulate in fresh water fish cyprinus caprio by following “the Notice on the Test Method Concerning New Chemical Substances" guidelines.  The study was conducted for the period of 6 weeks in flow through system.  Fishes was exposed to concentrations of 0.1mg/l and 0.01mg/l, Analytical monitoring results showed that test chemical in the exposure vessels for both concentrations was in range of 93-95%. After the exposure duration of 42, bioconcentration factor (BCF) was determined to be ≤0.2 l/kg and ≤1.7 L/kg at concentration of 0.1 and 0.01 mg/L, respectively.  Based on the overall values obtained, the test chemical is not expected to get bioaccumulate in the aquatic animals.

On the basis of above results for test chemical (from EPI suiteand CompTox Chemistry Dashboard,  2017) and for its weight of evidence(from authoritative database J-CHECK, 2107), it can be concluded that the BCF value of test substance ranges from 3.162 – 66 which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.