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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
Remarks:
aquatic organisms
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
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using Bioconcentration factor (v12.1.0.50374).This particular module provides bioconcentration factor (BCF) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa. The BCF and Koc values characterize the tendency for a compound to accumulate in aquatic organisms and soil respectively, putting these two values among the most important ones in the assessment of environmental fate of chemicals.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 4-(Diethylamino)azobenzene
- Molecular formula: C16H19N3
- Molecular weight: 253.347 g/mol
- Smiles notation: c1(N(CC)CC)ccc(\N=N\c2ccccc2)cc1
- InChl: 1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b18-17+
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: aquatic organisms
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Reference substance (positive control):
not specified
Key result
pH:
0
Type:
BCF
Value:
31.2 dimensionless
Basis:
whole body w.w.
Calculation basis:
other: no data
Remarks on result:
other: log(BCF) = 1.5 ± 1.0
Key result
pH:
1
Type:
BCF
Value:
61.9 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 1.8 ± 1.0
Key result
pH:
2
Type:
BCF
Value:
357 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 2.6 ± 1.0
Key result
pH:
3
Type:
BCF
Value:
2 489 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.4 ± 1.0
Key result
pH:
4
Type:
BCF
Value:
7 002 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.8 ± 1.0
Key result
pH:
5
Type:
BCF
Value:
8 567 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0
Key result
pH:
6
Type:
BCF
Value:
8 764 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0
Key result
pH:
7
Type:
BCF
Value:
8 784 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0
Key result
Type:
BCF
Value:
8 786 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.9 ± 1.0, BCF reported at pH 8-14.
Validity criteria fulfilled:
not specified
Conclusions:
Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 4-(Diethylamino)azobenzene was estimated to be 31.2, 61.9, 357, 2489, 7002, 8567, 8764, 8784 and 8786 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively.
Executive summary:

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 4-(Diethylamino)azobenzene was estimated to be 31.2, 61.9, 357, 2489, 7002, 8567, 8764, 8784 and 8786 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively. This value indicates that the test substance 4-(Diethylamino)azobenzene was considered to be very bioaccumulative in aquatic organisms.

Description of key information

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 4-(Diethylamino)azobenzene was estimated to be 31.2, 61.9, 357, 2489, 7002, 8567, 8764, 8784 and 8786 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This value indicates that the test substance 4-(Diethylamino)azobenzene was considered to be very bioaccumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):
8 784 dimensionless

Additional information

Various predicted data for the target compound 4-(Diethylamino)azobenzene(CAS No. 2481-94-9) were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done by using Bio-concentration Factor (v12.1.0.50374) module ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 4-(Diethyl amino)azobenzene was estimated to be 31.2, 61.9, 357, 2489, 7002, 8567, 8764, 8784 and 8786 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively. This value indicates that the test substance 4-(Diethylamino)azobenzene was considered to be very bioaccumulative in aquatic organisms.

 

Bioconcentration Factor (BCF) of test chemical 4-(Diethylamino)azobenzene (CAS no. 2481 -94 -9) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 4-(Diethylamino)azobenzene was estimated to be 3100.43 at pH 5.5 and 3125.12 at pH 7.4, respectively, which does exceed the bioconcentration threshold of 2000, indicating that the chemical 4-(Diethylamino)azobenzene is expected to bioaccumulate in the food chain.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 4-(Diethyl amino)azobenzene (CAS No. 2481 -94 -9). The bioconcentration factor (BCF) of 4-(Diethylamino)azobenzene was estimated to be 68.5, 395, 2760, 7750, 9490, 9700, 9720 and 9730 at pH range 1, 2, 3, 4, 5, 6, 7 and 8-10, respectively (at 25 deg C) which does exceeds the bio concentration threshold of 5000, indicating that the chemical 4-(Diethylamino)azobenzene is expected to very bioaccumulative in the food chain.

 

On the basis of above results for target chemical 4-(Diethylamino)azobenzene (from ACD labs,ChemSpider and SciFinder database,  2017), it can be concluded that the BCF value of test substance 4-(Diethylamino)azobenzene ranges from 31.2 –9730 which does exceed the bioconcentration threshold of 5000, indicating that the chemical 4-(Diethylamino)azobenzene is expected to very bioaccumulative in the food chain.