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
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:
other: Modeling database
Principles of method if other than guideline:
BCFBAF Program (v3.00)
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:
176.1 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(Nc(ccc(Nc(c(c(c(O)c1)C(=O)c(c2ccc3)c3)C2(=O))c1)c4)c4)C

CHEM   : Acetamide, N-[4-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]phenyl]

MOL FOR: C22 H16 N2 O4

MOL WT : 372.38

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

Summary Results:  

Log BCF (regression-based estimate):  2.25  (BCF = 176 L/kg wet-wt)  

Biotransformation Half-Life (days) :  0.0389  (normalized to 10 g fish)  

Log BAF (Arnot-Gobas upper trophic):  1.24  (BAF = 17.3 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  4.80

Equation Used to Make BCF estimate:  

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s):                    Value      

Ketone  (aromatic connection)   -0.585

Estimated Log BCF =  2.246  (BCF = 176.1 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of test chemical was estimated to be 176.1 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) 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 176.1 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) 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 176.1 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
176.1 L/kg ww

Additional information

Various predicted data of the test chemical and supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) 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 176.1 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale of the test chemical was estimated to be 4.57, 31.3, 186, 387, 434, 438, 430, 360, 137, 19.4, 2.30 and 1.0 at pH 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 & 11-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database. The bioconcentration factor of test chemical was estimated to be 1068.6 at pH 5.5 and 693.19 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. The bioconcentration factor (BCF) of test chemical was estimated to be 44.6, 266, 552, 618, 625, 613, 514, 196, 27.6 and 3.27 at pH range 1, 2, 3, 4, 5, 6, 7, 8, 9 and 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 chemical was estimated to be 19 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (2017) for the test item,the BCF value of test chemical estimated was 500 dimensionless by using log Kow of 8.69 and regression derived equation and it is less than 2000 criteria therefore it is concluded that test chemical is non-bioaccumulative in aquatic organisms.

 

For the test chemical (authoritative database, 2017),the BCF value of test chemical estimated was 260 dimensionless by using log Kow of 4.0 and regression derived equation and it is less than 2000 criteria therefore it is concluded that test chemical is non bioaccumulative.

 

On the basis of above results of the test chemical, it can be concluded that the BCF value of test chemical ranges from 1 –1068.6 which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.