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EC number: 216-245-3 | CAS number: 1533-45-5
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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:
- Data is from computational model developed by 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
- 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:
- 7 541 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The bioconcentration factor (BCF) of test chemical was estimated to be 7541 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.
- Executive summary:
BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 7541 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : n1c2ccccc2oc1c3ccc(C=Cc4ccc(c5oc6ccccc6n5)cc4)cc3
CHEM : Benzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis-
MOL FOR: C28 H18 N2 O2
MOL WT : 414.47
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.88 (BCF = 7.54e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 301 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 6.89 (BAF = 7.75e+006 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.50
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 3.877 (BCF = 7541 L/kg wet-wt)
Description of key information
BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 7541 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 7 541 L/kg ww
Additional information
Various predicted data of the test chemical were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 7541 L/kg whole body w.w (at 25 deg C) which exceeds the bio concentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.
In an another prediction done by using Bio-concentration Factor module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)), the Bio-concentration Factor of the test chemical was estimated to be 10337, 308937, 1171078, 1439508, 1471549, 1474815, 1475142, 1475174 and 1475177 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively. This value indicates that the test chemical was considered to be very bioaccumulative in aquatic organisms.
Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 1330, 5880, 7450, 7640 and 7660 at pH range 1, 2, 3, 4 and 5-10 respectively (at 25 deg C) which exceeds the bio concentration threshold of 5000 (at pH 7.0), indicating that the test chemical is expected to be very bioaccumulate in the food chain.
On the basis of above results for test chemical (from modelling databases, 2017), it can be concluded that the BCF value of test substance ranges from7541 to 1475174 (at pH 7.0), which exceeds the bioconcentration threshold of 5000, indicating that the test chemical is expected to be very bioaccumulate in the food chain.
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