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EC number: 245-821-7 | CAS number: 23680-84-4
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic / sediment
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.
Additional information
Bioaccumulation: aquatic / sediment
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.
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