Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

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
Reference:
Composition 1
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione
- Molecular formula: C26H30N2O2
- Molecular weight: 402.535 g/mol
- Smiles notation: O=C1c2c(c(NC3CCCCC3)ccc2)C(=O)c2cccc(NC3CCCCC3)c12
- InChl: 1S/C26H30N2O2/c29-25-20-14-8-16-22(28-18-11-5-2-6-12-18)24(20)26(30)19-13-7-15-21(23(19)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2
- 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:
13.2 dimensionless
Basis:
whole body w.w.
Calculation basis:
other: no data
Remarks on result:
other: log(BCF) = 1.1 ± 1.0
Key result
pH:
1
Type:
BCF
Value:
105 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 2.0 ± 1.0
Key result
pH:
2
Type:
BCF
Value:
3 163 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 3.5 ± 1.0
Key result
pH:
3
Type:
BCF
Value:
20 186 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 4.3 ± 1.0
Key result
pH:
4
Type:
BCF
Value:
31 556 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 4.5 ± 1.0
Key result
pH:
5
Type:
BCF
Value:
33 340 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 4.5 ± 1.0
Key result
pH:
6
Type:
BCF
Value:
33 528 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 4.5 ± 1.0
Key result
pH:
7
Type:
BCF
Value:
33 547 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 4.5 ± 1.0
Key result
Type:
BCF
Value:
33 549 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: log(BCF) = 4.5 ± 1.0, BCF reported at pH range 8-14, respectively.
Validity criteria fulfilled:
not specified
Conclusions:
Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor of the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 13.2, 105, 3163, 20186, 31556, 33340, 33528, 33547 and 33549 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 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 13.2, 105, 3163, 20186,  31556, 33340, 33528, 33547 and 33549 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively. This value indicates that the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was considered to be very bioaccumulative in aquatic organisms.

Description of key information

Using Bio-concentration Factor (v12.1.0.50374) module ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), Bio-concentration Factor of the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 13.2, 105, 3163, 20186,  31556, 33340, 33528, 33547 and 33549 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively. This value indicates that the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was considered to be very bioaccumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):
33 547 dimensionless

Additional information

Various predicted data for the target compound 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS No. 15958-68-6) were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done byUsing Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 13.2, 105, 3163, 20186,  31556, 33340, 33528, 33547 and 33549 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively. This value indicates that the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was considered to be very bioaccumulative in aquatic organisms.

 

Bioconcentration Factor (BCF) of test chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS no.15958 -68 -6) as estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 16936.89 at pH 5.5 and 16970.10 at pH 7.4, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione is expected to very bioaccumulative 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 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). The bioconcentration factor (BCF) of 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 351, 10500, 67200, 105000, 111000 and 112000 at pH range 0, 1, 2, 3, 4, 5 and 6-10, respectively (at 25 deg C) which exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione is  expected to very bioaccumulative in the food chain.

 

On the basis of above results for target chemical1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione(from ACD labs,ChemSpider and SciFinder database,  2017), it can be concluded that the BCF value of test substance1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione ranges from 13.2 –112000which exceeds the bioconcentration threshold of 5000, indicating that the chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione is expected to be very bioaccumulative in the food chain.