Exo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Bioaccumulation: aquatic / sediment

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 of test material: Isoborneol
- IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
- Molecular formula: C10H18O
- Molecular weight: 154.2512 g/mole
- Smiles : CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2
- Inchl: 1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
- Substance type: Organic
- Physical state: Solid crystalline powder (white)

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimated

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg. C

Key result

Temp.:

25 °C

Type:

BCF

Value:

27.66 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : OC(C(C(C1C2)(C)C)(C2)C)C1

CHEM : Bicyclo 2.2.1 heptan-2-ol, 1,7,7-trimethyl-, exo-

MOL FOR: C10 H18 O1

MOL WT : 154.25

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

Summary Results:

Log BCF (regression-based estimate): 1.44 (BCF = 27.7 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.856 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.66 (BAF = 45.5 L/kg wet-wt)

Log Kow (experimental): 2.69

Log Kow used by BCF estimates: 2.69

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 = 1.442 (BCF = 27.66 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 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(CAS No: 124-75-6) is 27.66 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is not expected to bio accumulate in the aquatic environment.

Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(CAS No: 124-75-6) is 27.66 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(CAS No: 124-75-6) is 27.66 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):

27.66 L/kg ww

Additional information

Various predicted data for the target compound1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(CAS No: 124-75-6)and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done using BCFBAF Program (v3.00) model of EPI suite 2017bio concentration factor (BCF) for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(CAS No: 124-75-6)estimated to be 27.66 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

In another prediction done using Bio-concentration Factor (v12.1.0.50374) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module Bio-concentration Factor at range pH 1-12  of the chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS no.124 -75 -6) estimated to be 67.1 dimensionless.

Another predicted data obtained by using Sci Finder database (American Chemical Society (ACS), 2017)and Bioconcentration factor (BCF) for test chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS No: 124-76-5) was estimated in aquatic organisms by at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol at pH 1-10 and temperature 25 °C was estimated to be 51.1 dimensionless.  This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is non bioaccumulative in aquatic organisms.

Similarly, the Bioconcentration factor (BCF) for test chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS No: 124-75-6) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol at pH 5.5 and pH 7.4 was estimated to be 54.20 dimensionless. 

Last predicted data study done 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 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS no.124 -75 -6) was estimated to be 15.7 dimensionless it is based on the 5 OECD principles.

 In a supporting weight of evidence study done from authoritative database (HSDB, 2017) the BCF value of read across chemical 2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane (CAS no. 470-82-6) estimated was 30.0 dimensionless by using log Kow of 2.74 and regression derived.

 In another supporting weight of evidence study done from authoritative database ( HSDB, 2017) The BCF value of read across chemical(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one(CAS no. 76-22-2) estimated was 17 dimensionless by using log Kow of 2.38 and regression derived equation.

On the basis of above results for target chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS No: 124-75-6)(from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS No: 124-75-6) ranges from 15.2 to 67.1 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the target chemical 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CAS No: 124-75-6) is expected to be non-bioaccumulative in the food chain.