Registration Dossier

Diss Factsheets

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:
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 : 4'-Cyanoacetophenone
- Molecular formula : C9H7NO
- Molecular weight : 145.16 g/mol
- Smiles notation : CC(=O)c1ccc(C#N)cc1
- InChl : 1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
- 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:
0.771 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : CC(=O)c1ccc(C(#N))cc1

CHEM : p-Cyanoacetophenone

MOL FOR: C9 H7 N1 O1

MOL WT : 145.16

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

Summary Results:

Log BCF (regression-based estimate): -0.11 (BCF = 0.771 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.21 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.39 (BAF = 2.45 L/kg wet-wt)

Log Kow (experimental): 1.22

Log Kow used by BCF estimates: 1.22

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 = -0.113 (BCF = 0.7706 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 4'-Cyanoacetophenone was estimated to be 0.7706 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 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 4'-Cyanoacetophenone (CAS No. 1443 -80 -7). The bioconcentration factor (BCF) of 4'-Cyanoacetophenone was estimated to be 0.7706 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 4'-Cyanoacetophenone 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 4'-Cyanoacetophenone (CAS No. 1443 -80 -7). The bioconcentration factor (BCF) of 4'-Cyanoacetophenone was estimated to be 0.7706 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 4'-Cyanoacetophenone is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
0.771 L/kg ww

Additional information

Various predicted data for the target compound 4'-Cyanoacetophenone (CAS No. 1443-80-7) and supporting weight of evidence study for its 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 (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 4'-Cyanoacetophenone (CAS No. 1443 -80 -7). The bioconcentration factor (BCF) of 4'-Cyanoacetophenone was estimated to be 0.7706 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 over the entire pH scale (pH 1 -14) of the test substance 4'-Cyanoacetophenone (CAS no. 1443 -80 -7) was estimated to be 4.98.

 

Bioconcentration Factor (BCF) of test chemical 4'-Cyanoacetophenone was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 4'-Cyanoacetophenone was estimated to be 6.35 at both pH 5.5 and 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 4'-Cyanoacetophenone (CAS No. 14423 -80 -7).The bioconcentration factor (BCF) of 4'-Cyanoacetophenone was estimated to be 4.98 (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 4'-Cyanoacetophenone was estimated to be 3.17 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-phenylethan-1-one (CAS no. 98-86-2),bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1-phenylethan-1-one. The bioaccumulation factor (BCF) value was calculated using a logKow of 1.58 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 1 -phenylethan-1 -one was determined to be 0.5 dimensionless.

 

For the read across chemical Benzonitrile (CAS no. 100-47-0), bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Benzonitrile (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a measured logKow of 1.56 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Benzonitrile was determined to be 5 dimensionless.

 

On the basis of above results for target chemical4'-Cyanoacetophenone(from EPI suite, ACD labs,ChemSpider and CompTox Chemistry Dashboard,  2017) and for its read across substance from authoritative database (HSDB, 2017), it can be concluded that the BCF value of test substance4'-Cyanoacetophenoneranges from 0.7706 – 6.35 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical4'-Cyanoacetophenoneis not expected to bioaccumulate in the food chain.