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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula : C28H31N2O3.xUnspecified
- Molecular weight: 443.5639 g/mol
- Smiles notation: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChI: 1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
8 131 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : CCNc1cc2c(cc1C)c(c3cc(c(cc3o2)NCC)C)c4ccccc4C(=O)OCC

CHEM  :

MOL FOR: C28 H31 N2 O3

MOL WT : 443.57

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

Summary Results:

 Log BCF (regression-based estimate): 3.91 (BCF = 8.13e+003 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.171 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.07 (BAF = 11.8 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.44

 

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 = 3.910 (BCF = 8131 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
8 131 L/kg ww

Additional information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.