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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:
Data is from computational model developed by USEPA
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.01) model
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: Disulfo copper phthalocyanine amine salt
- Molecular formula: C32H14CuN8O6S2.2Na
- Molecular weight: 780.1706 g/mol
- Smiles notation: c1ccc\2c(c1)/c/3n/c-4n/c(n\c5c6c(cccc6S(=O)(=O)[O-])c/7n5[Cu]n3/c2n\c-8n/c(n7)/c9c8c(ccc9)S(=O)(=O)[O-])/c1c4cccc1.[Na+].[Na+]
- InChl: 1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;+2;2*+1/p-2
- 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
Hardness:
No data
Test temperature:
25 deg.C
pH:
No data
Dissolved oxygen:
No data
TOC:
No data
Salinity:
No data
Conductivity:
No data
Details on test conditions:
No data
Nominal and measured concentrations:
No data
Reference substance (positive control):
not specified
Temp.:
25 °C
Type:
BCF
Value:
536.1 L/kg
Basis:
whole body w.w.
Calculation basis:
other: No data

BCFBAF Program (v3.01) Results:

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

SMILES : c19c2ccccc2c(n1)N=C3c4ccccc4C(=N3)N=C5c6ccccc6C(N5)=NC(=N7)c8ccccc8C7

=N9

CHEM : 29H,31H-Phthalocyanine

MOL FOR: C32 H18 N8

MOL WT : 514.55

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

Summary Results:

Log BCF (regression-based estimate): 2.73 (BCF = 536 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.58e+004 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 5.76 (BAF = 5.78e+005 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 9.85

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 = 2.729 (BCF = 536.1 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was predicted to be 536.1 L/kg wet-wt at 25 deg.C.
Executive summary:

Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 536.1 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical Disulfo copper phthalocyanine amine salt is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Description of key information

Based on the predicted data by BCFBAF Program (v3.01) model of EPI suite the Bioaccumulation factor (BCF) was predicted to be 536.1 L/kg wet-wt at 25 deg.C.

Key value for chemical safety assessment

BCF (aquatic species):
536.1 L/kg ww

Additional information

Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 536.1 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical Disulfo copper phthalocyanine amine salt is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.