Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Currently viewing:

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:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from predictive model developed by US EPA.
Qualifier:
no guideline available
Principles of method if other than guideline:
Prediction is done using BCFBAF Program (v3.01) of EPI Suite model.
GLP compliance:
no
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Test item Name: 3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS Number: 18472-87-2)
- Physical State: Solid
- Form and colour: Red powder
- Molecular formula: C20H4Br4Cl4O5.2Na
- Molecular weight: 829.6388 g/mol
- InChI: 1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;; /h1-2,29-30H;;/q;2*+1/p-2
- Smiles: c1c2c(c(c(c1Br)[O-])Br)Oc3c(cc(c(c3Br)[O-])Br)C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4.[Na+].[Na+]
- Substance type: Organic
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: Estimation
Test temperature:
25 deg C
Reference substance (positive control):
not specified
Temp.:
25 °C
Type:
BCF
Value:
802.7 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : Oc1c(Br)c2Oc3c(Br)c(O)c(Br)cc3C(OC(=O)c4c(CL)c5CL)(c4c(CL)c5CL)c2cc1Br

CHEM : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabro

mo-4,5,6,7-tetrachloro-3',6'-dihydroxy-, disodium

MOL FOR: C20 H4 Br4 CL4 O5

MOL WT : 785.68

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

Summary Results:

Log BCF (regression-based estimate): 2.90 (BCF = 803 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.43 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.76 (BAF = 5.69 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 9.49

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.905 (BCF = 802.7 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) for 3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2) is estimated as 802.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000 as per Annex XIII of REACH regulation. Thus, it was concluded that 3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2) does not qualify as bio-accumulative substance.
Executive summary:

The BCFBAF program v3.01 of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the bioconcentration factor of 3,4,5,6-tetra chloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2). The bioconcentration factor (BCF) for 3,4,5,6-tetrachloro -2-(1,4,5, 8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2) is estimated as 802.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000 as per Annex XIII of REACH regulation. Thus, it was concluded that 3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3- oxoxanthen-9-yl) benzoic acid (CAS no. 18472-87-2) does not qualify as bio-accumulative substance.

Description of key information

The bioconcentration factor (BCF) for 3,4,5,6-tetrachloro -2-(1,4,5, 8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2) is estimated as 802.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000 as per Annex XIII of REACH regulation. Thus, it was concluded that 3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3- oxoxanthen-9-yl) benzoic acid (CAS no. 18472-87-2) does not qualify as bio-accumulative substance.

Key value for chemical safety assessment

BCF (aquatic species):
802.7 L/kg ww

Additional information

The BCFBAF program v3.01 of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the bioconcentration factor of 3,4,5,6-tetra chloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2). The bioconcentration factor (BCF) for 3,4,5,6-tetrachloro -2-(1,4,5, 8-tetrabromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid (CAS no. 18472-87-2) is estimated as 802.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000 as per Annex XIII of REACH regulation. Thus, it was concluded that 3,4,5,6-tetrachloro-2-(1,4,5,8-tetrabromo-6-hydroxy-3- oxoxanthen-9-yl) benzoic acid (CAS no. 18472-87-2) does not qualify as bio-accumulative substance.