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EC number: 201-348-8 | CAS number: 81-42-5
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- 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
- Justification for type of information:
- Data is from authoritative database.
- 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 the test chemical: 1,4-diamino-2,3-dichloroanthraquinone
- Molecular formula: C14H8Cl2N2O2
- Molecular weight: 307.135 g/mol
- Smiles Notation: c1cc2c(cc1)C(=O)c1c(c(c(c(c1N)Cl)Cl)N)C2=O
- InChI: 1S/C14H8Cl2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2
- Substance Type: Organic
- Physical State: Solid crystal powder - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: aquatic organisms
- Route of exposure:
- aqueous
- Test type:
- other: predicted
- Water / sediment media type:
- natural water: freshwater
- Reference substance (positive control):
- not specified
- Type:
- BCF
- Value:
- 11 037 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other: no data
- Remarks on result:
- other: at pH range 0-14
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor at range pH 1-14 of the chemical 1,4-diamino-2,3-dichloroanthraquinone estimated to be 11037 dimensionless.
- Executive summary:
Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor at range pH 1-14 of the chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS no.81-42-5) estimated to be 11037 dimensionless. This value indicates that the chemical 1,4-diamino-2,3-dichloroanthraquinone is very bioaccumulative in aquatic organisms as this value exceeds 2000 criteria.
Reference
Description of key information
Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor at range pH 1-14 of the chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS no.81-42-5) estimated to be 11037 dimensionless. This value indicates that the chemical 1,4-diamino-2,3-dichloroanthraquinone is very bioaccumulative in aquatic organisms as this value exceeds 2000 criteria.
Key value for chemical safety assessment
- BCF (aquatic species):
- 11 037 dimensionless
Additional information
Predicted data for target chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS no.81-42-5) from two different sources were reviewed for bioaccumulation endpoint and their results are summarized below.
In a prediction done by using Bio-concentration Factor module (v12.1.0.50374) of Advanced Chemistry Development/ I lab predictive module the bio-concentration Factor at range pH 1-14 of the chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS no.81-42-5) estimated to be 11037 dimensionless. This value indicates that the chemical 1,4-diamino-2,3-dichloroanthraquinone is very bioaccumulative in aquatic organisms as this value exceeds 2000 criteria.
Another prediction done by using SciFinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS No: 81-42-5) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 1,4-diamino-2,3-dichloroanthraquinone at pH 1-10 and temperature 25 °C was estimated to be 4030 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 1,4-diamino-2,3-dichloroanthraquinone is bioaccumulative in aquatic organisms as this value exceeds 2000 criteria.
On the basis of results of both predicted data for target chemical 1,4-diamino-2,3-dichloroanthraquinone (CAS no.81-42-5) it is concluded that this test chemical is bioaccumulative in aquatic organisms.
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