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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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:
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 (IUPAC name): 4-tert-butylcyclohexanol
- Molecular formula : C10H20O
- Molecular weight : 156.267 g/mol
- Smiles notation : C(C1CCC(O)CC1)(C)(C)C
- InChl : 1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
- 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:
50.79 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : OC(CCC(C(C)(C)C)C1)C1

CHEM : Cyclohexanol, 4-(1,1-dimethylethyl)-

MOL FOR: C10 H20 O1

MOL WT : 156.27

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

Summary Results:

Log BCF (regression-based estimate): 1.71 (BCF = 50.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.627 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.94 (BAF = 86.7 L/kg wet-wt)

Log Kow (experimental): 3.09

Log Kow used by BCF estimates: 3.09

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 = 1.706 (BCF = 50.79 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 4-tert-butylcyclohexanol was estimated to be 50.79 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-tert-butylcyclohexanol is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 4-tert-butylcyclohexanol (CAS No. 98 -52 -2).

The bioconcentration factor (BCF) of 4-tert-butylcyclohexanol was estimated to be 50.79 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-tert-butylcyclohexanol is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 4-tert-butylcyclohexanol (CAS No. 98 -52 -2).

The bioconcentration factor (BCF) of 4-tert-butylcyclohexanol was estimated to be 50.79 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-tert-butylcyclohexanol is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

Additional information

Various predicted data for the target compound 4-tert-Butylcyclohexanol (CAS No. 98-52-2) and supporting weight of evidence study for its structurally 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 (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 4-tert-butylcyclohexanol (CAS No. 98 -52 -2). The bioconcentration factor (BCF) of 4-tert-butylcyclohexanol was estimated to be 50.79 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-tert-butylcyclohexanol is not expected to bioaccumulate in the food chain.

 

Bioconcentration Factor (BCF) of test chemical 4-tert-butylcyclohexanol was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 4-tert-butylcyclohexanol was estimated to be 110.16 at pH both 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-tert-butylcyclohexanol is not expected to bioaccumulate in the food chain.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 4-tert-butylcyclohexanol (CAS No. 98 -52 -2). The bioconcentration factor (BCF) of 4-tert-butylcyclohexanol was estimated to be 132 at pH range 1-10, respectively (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 4-tert-butylcyclohexanol is not expected to bioaccumulate in the food chain.

 

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-tert-butylcyclohexanol was estimated to be 38.5 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 4-tert-butylcyclohexanol is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Borneol (CAS no. 507-70-0),the bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Borneol (CAS no. 507-70-0). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.69 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Borneol was determined to be 30 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Borneol is considered to be non-accumulative in aquatic organisms.

 

On the basis of above results for target chemical 4-tert-Butylcyclohexanol (from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB), it can be concluded that the BCF value of test substance 4-tert-Butylcyclohexanol ranges from 38.5–132 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-tert-Butylcyclohexanol is not expected to bioaccumulate in the food chain.