3,7-dimethyl-1-octyl acetate

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:

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

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:

540 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : C(C(CCOC(=O)(C))C)CCC(C)C

CHEM  :

MOL FOR: C12 H24 O2

MOL WT : 200.32

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

Summary Results:

Log BCF (regression-based estimate): 2.73 (BCF = 540 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.217 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.96 (BAF = 90.5 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.65

 

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 = 2.732 (BCF = 540 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of test chemical was estimated to be 540 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 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 540 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 of Estimation Programs Interface (2018) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 540 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):

540 L/kg ww

Additional information

Various predicted data of the test chemical 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 a prediction done using the BCFBAF Program 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 540 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)), the Bio-concentration Factor of the test chemical was estimated to be 1817 at pH range 1-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test chemical was estimated to be 1679.97 at pH both 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 1690 at pH range 1-10 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 89.2 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 chemical, the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 2.7 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 66 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be upto 1817, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.