Carvacrol

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:

no

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Test temperature:

25 °C

Reference substance (positive control):

no

Key result

Temp.:

25 °C

Type:

BCF

Value:

93.26 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(ccc1C(C)C)C)c1

CHEM : Phenol, 2-methyl-5-(1-methylethyl)-

MOL FOR: C10 H14 O1

MOL WT : 150.22

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

Summary Results:

Log BCF (regression-based estimate): 1.97 (BCF = 93.3 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.221 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.86 (BAF = 72.5 L/kg wet-wt)

Log Kow (experimental): 3.49

Log Kow used by BCF estimates: 3.49

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 = 1.970 (BCF = 93.26 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of test chemicalwas estimated to be 93.26 L/kg whole body w.w at 25 °C which does not exceed the bio concentration threshold of 2000, indicating that the chemical is expected to be non-bioaccumulative in the food chain.

Executive summary:

BCFBAF model (v3.01) 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 93.26 L/kg whole body w.w at 25 °C which does not exceed the bio concentration threshold of 2000, indicating that the chemical is expected to be non-bioaccumulative in the food chain.

Description of key information

BCFBAF model (v3.01) 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 93.26 L/kg whole body w.w at 25 °C which does not exceed the bio concentration threshold of 2000, indicating that the chemical is expected to be non-bioaccumulative in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

93.26 L/kg ww

Additional information

Various predicted data for the test chemical and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

                    

In a prediction done using BCFBAF model (v3.01) 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 93.26 L/kg whole body w.w at 25 °C which does not exceed the bio concentration threshold of 2000, indicating that the chemical is expected to be non-bioaccumulative in the food chain.

 

In an another prediction done by using Bio-concentration Factor module, Bio-concentration Factor of the test chemical was estimated to be 183, 176, 129, 35.3, 4.38 and 1 dimensionless at pH range 1-8, 9, 10, 11, 12 and 13-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical test chemical was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test chemical was estimated to be 129.40 and 129.27 dimensionless at pH 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 149, 148, 143 and 105 at pH range 1-7, 8, 9 and 10 respectively at 25 °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 27.7 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (2018) for the test chemical bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of test chemical. The study was performed according to OECD Guideline 305 C (Bioaccumulation: Test for the Degree of Bioconcentration in Fish) and other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study was 0.01mg/land 0.001 mg/l, respectively. Test chemical solution was prepared in HCO-40. Analytical method involve the recovery ratio: Test water: 1st concentration area: 94.0 %, 2nd concentration area : 91.1 %, Fish : 85.7 %, - Limit of quantitation : Test water : 1st concentration area : 0.38 microg/L, 2nd concentration area : 0.039 microg/L, Fish : 46 ng/g. Range finding study involve the LC50 (48 hr) 9.35 mg/l (w/v) on Rice fish (Oryziaslatipes). Lipid content of the test organism Cyprinus carpio was determined to be 3.8% at the start of exposure. The bioconcentration factor (BCF value) of test substance on Cyprinus carpio was determined to be in the range of 7.8-19 L/Kg at a conc. of 0.01 mg/l and ≤ 48 L/Kg at a conc. of 0.001 mg/l, respectively.

 

In another study, bioaccumulation experiment was conducted on test organism Cyprinus carpio for 33 days for evaluating the bioconcentration factor (BCF value) of test chemical (authoritative database J-CHECK, 2018 and secondary source, 2002). The study was performed according to OECD Guideline 305 (Bioconcentration: Flow-through Fish Test) and other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study was 0.01mg/land 0.001 mg/l, respectively. Test chemical solution was prepared in HCO-20.Analytical method involve the recovery ratio: Test water: 95.5 %, Fish: 89.4 %, - Limit of quantitation: Test water: 1st concentration area: 0.26 microg/L, 2nd concentration area : 0.026 microg/L, Fish : 5.5 ng/g. Range finding study involve theLC50(96h) 6.13 mg/L on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be 2.33 and 2.59% at the start and end of exposure. The bioconcentration factor (BCF value) of test substance on Cyprinus carpio was determined to be in the range of 41-92 L/Kg and 63 L/Kg at a conc. of 0.01 mg/l and 39-93 L/Kg and 52 L/kg at a conc. of 0.001 mg/l, respectively.

 

On the basis of above results, it can be concluded that the BCF value of test chemical ranges from 27.7 –183 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical is expected to non-bioaccumulative in the food chain.