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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:
Data is from computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
BCFBAF Program (v3.00)
GLP compliance:
not specified
Specific details on test material used for the study:
- Name ( IUPAC): 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene

- Name of test material (as cited in study report): 1,1'-(4-chlorobutylidene)bis[4-fluorobenzene]

- Molecular formula : C16H15ClF2

- Molecular weight : 280.743 g/mole

- Smiles notation : c1(C(c2ccc(cc2)F)CCCCl)ccc(cc1)F

- InChl: 1S/C16H15ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2

- Substance type: Organic
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
Key result
Temp.:
25 °C
Type:
BCF
Value:
3 056 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : Fc(ccc(c1)C(c(ccc(F)c2)c2)CCCCL)c1

CHEM :

MOL FOR: C16 H15 CL1 F2

MOL WT : 280.75

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

Summary Results:

Log BCF (regression-based estimate): 3.49 (BCF = 3.06e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 31.4 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 4.98 (BAF = 9.64e+004 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.79

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 = 3.485 (BCF = 3056 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) is 3056 L/kg wet-wt which exceeds the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is expected to bio accumulate in the aquatic environment
Executive summary:

From BCFBAF Program (v3.00) model of EPI suitethe estimated bio concentration factor (BCF) for 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) is 3056 L/kg wet-wt which exceeds the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suitethe estimated bio concentration factor (BCF) for 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) is 3056 L/kg wet-wt which exceeds the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
3 056 L/kg ww

Additional information

Different predicted data has been reviwed for bioaccumulation end point of target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) and their results are summarized as below.

First prediction done from BCFBAF Program (v3.00) model of Estimation program Interface (EPI suite), 2017. The estimated bio concentration factor (BCF) for 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) is 3056 L/kg wet-wt .

Next prediction done by using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). Bio-concentration Factor  at  pH 1-14  of the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no.3312 -04 -7) estimated to be 8764 dimensionless. T

Another predicted data was estimated using Sci Finder database ( American Chemical Society (ACS), 2017). The Bioconcentration factor (BCF) for test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzenewas estimated to be 10700 dimensionless.  

By using 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 substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no. 3312 -04 -7)was estimated to be 10200 dimensionless . The predicted BCF result based on the 5 OECD principles.

One more prediction done by using Chemspider-ACD/Phychem suite( 2017) prediction model. The Bioconcentration factor (BCF) for test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene  (CAS No: 3312-04-7) was predicted in aquatic organisms at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 5.5  and 7.4 was estimated to be 4478.24 dimensionless.

On the basis of above results for target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (from EPI suite, ACD labs, Sci Finder database, CompTox Chemistry Dashboard and ChemSpider, 2017) it can be concluded that the BCF value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ranges from 3056 -10700 which exceeds the bioconcentration threshold of 2000, indicating that the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzeneis expected to bioaccumulate in the food chain.