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EC number: 204-832-7 | CAS number: 127-25-3
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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:
- no
- Specific details on test material used for the study:
- - Name of test material: methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
- Molecular formula : C21H32O2
- Molecular weight : 316.4818 g/mol
- Smiles notation: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
- InChl : 1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
- Substance type:Organic
- Physical state:Liquid - 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:
- 13 140 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: bioaccumulative in nature
- Validity criteria fulfilled:
- not specified
- Conclusions:
- From BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) is 13140 L/kg wet-wt which exceeds the bioconcentration threshold of 2000. Thus it is concluded that methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate is expected to bio accumulate in the aquatic environment.
- Executive summary:
From BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) is 13140 L/kg wet-wt which exceeds the bioconcentration threshold of 2000. Thus it is concluded that methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate is expected to bio accumulate in the aquatic environment.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : COC(=O)C1(C)CCCC2(C)C3CCC(=CC3=CCC12)C(C)C
CHEM :
MOL FOR: C21 H32 O2
MOL WT : 316.49
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 4.12 (BCF = 1.31e+004 L/kg wet-wt)
Biotransformation Half-Life (days) : 7.08 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.16 (BAF = 1.44e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.75
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 = 4.119 (BCF = 1.314e+004 L/kg wet-wt
Description of key information
From BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) is 13140 L/kg wet-wt which exceeds the bioconcentration threshold of 2000. Thus it is concluded that methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate is expected to bio accumulate in the aquatic environment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 13 140 L/kg ww
Additional information
Various predicted data for the target compound methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) were reviewed for the bioaccumulation end point which are summarized as below:
In the prediction done from BCFBAF Program (v3.00) model of EPI suite v.3.01 ( Estimation Program Interface, 2017) the bio concentration factor (BCF) for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3)estimated was 13140 L/kg wet-wt which exceeds the bioconcentration threshold of 2000.
Another prediction done by using Bio-concentration Factor (v12.1.0.50374)moduleof ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) Bio-concentration Factor over the entire pH scale of the chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS no. 127 -25 -3) estimated to be 109675 dimensionless.
Next prediction done from Sci Finder database of ACS ( American Chemical Society, 2017), the bioconcentration factor (BCF) for target chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate( CAS no. 127 -25 -3) was estimated to be 296000 dimensionless at pH range 1 -10 at temperature 25 deg. C.
One more prediction done by using Chemspider-ACD/Phychem suite prediction model (2017) the BCF for target chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylated was estimated to be 55164 at pH 5.5 and 7.4 at temperature 25 deg.C.
On the basis of above results for target chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) (from EPI suite, ACD labs, Sci Finder database and Chemspider database 2017) it can be concluded that the BCF value of test substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate ranges from 13140 to 296000 dimensionless which exceeds the bioconcentration threshold of 2000, indicating that the chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate is expected to be bioaccumulative in the food chain.
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