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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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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
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:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material : 2-chloro-6,7-dimethoxyquinazolin-4-amine
- Molecular formula : C10H10ClN3O2
- Molecular weight : 239.661 g/mol
- Smiles notation : n1c(c2cc(OC)c(cc2nc1Cl)OC)N
- InChl : 1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)
- 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:
4.523 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c12nc(CL)nc(N)c1cc(OC)c(OC)c2

CHEM :

MOL FOR: C10 H10 CL1 N3 O2

MOL WT : 239.66

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

Summary Results:

Log BCF (regression-based estimate): 0.66 (BCF = 4.52 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0134 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.27 (BAF = 1.87 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.50

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 0.655 (BCF = 4.523 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 4.523 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2 -Chloro-6,7 -dimethoxyquinazolin-4 -amine (CAS No. 23680 -84 -4). The bioconcentration factor (BCF) of 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 4.523 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2 -Chloro-6,7 -dimethoxyquinazolin-4 -amine (CAS No. 23680 -84 -4). The bioconcentration factor (BCF) of 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 4.523 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
4.523 L/kg ww

Additional information

Various predicted data for the target compound 2-Chloro-6,7-dimethoxyquinazolin-4-amine (CAS No. 23680-84-4) were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2 -Chloro-6,7 -dimethoxyquinazolin-4 -amine (CAS No. 23680 -84 -4). The bioconcentration factor (BCF) of 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 4.523 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 1, 2.68, 7.08, 8.48, 8.65 and 8.67 at pH range 0-3, 4, 5, 6, 7 and 8-10, respectively.

 

Bioconcentration Factor (BCF) of test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 8.25 at pH 5.5 and 8.83 at pH 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine (CAS No. 23680 -64 -4). The bioconcentration factor (BCF) of 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 1.0, 2.61, 3.13, 3.19 and 3.20 at pH range 1-4, 5, 6, 7 and 8-10, respectively (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test substance 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be 10.2 dimensionless . The predicted BCF result based on the 5 OECD principles.

On the basis of above results for target chemical2-Chloro-6,7-dimethoxyquinazolin-4-amine(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017), it can be concluded that the BCF value of test substance2-Chloro-6,7-dimethoxyquinazolin-4-amineranges from 1 –10.2which does not exceed the bioconcentration threshold of 2000, indicating that the chemical2-Chloro-6,7-dimethoxyquinazolin-4-amineis not expected to bioaccumulate in the food chain.