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EC number: - | CAS number: 56388-47-7
Bioaccumulation: aquatic / sediment
Some information in this page has been claimed confidential.
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
- Principles of method if other than guideline:
- QSAR model
- GLP compliance:
- no
Test material
Reference
- Name:
- Unnamed
- Type:
- Constituent
- Test material form:
- liquid
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- 33.65 L/kg
- Remarks on result:
- not measured/tested
- Remarks:
- result from QSAR based on logKow
Any other information on results incl. tables
BCFBAF Program (v3.01) Results:
==============================
SMILES : c1ccc2ccccc2c1CCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C26 H40
MOL WT : 352.61
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.53 (BCF = 33.6 L/kg wet-wt)
Biotransformation Half-Life (days) : 368 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.11 (BAF = 1.29e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 11.08
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -0.596
Estimated Log BCF = 1.527 (BCF = 33.65 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Alkyl substituent on aromatic ring | 0.1781 | 0.1781
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 7 | Aromatic-H | 0.2664 | 1.8646
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386
Frag | 2 | Number of fused 6-carbon aromatic rings | -0.5779 | -1.1557
Frag | 1 | Naphthalene | 0.4320 | 0.4320
L Kow| * | Log Kow = 11.08 (KowWin estimate) | 0.3073 | 3.4062
MolWt| * | Molecular Weight Parameter | | -0.9042
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 2.5653
RESULT | Bio Half-Life (days) | | 367.5
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.001886 /day (10 gram fish)
kM (Rate Constant): 0.001061 /day (100 gram fish)
kM (Rate Constant): 0.0005964 /day (1 kg fish)
kM (Rate Constant): 0.0003354 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.617 (BCF = 4.142 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.112 (BAF = 1.294e+004 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.749 (BCF = 5.613 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.770 (BAF = 5887 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.791 (BCF = 6.175 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.517 (BAF = 3289 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.898 (BCF = 7.915 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.552 (BAF = 3.568e+004 L/kg wet-wt)
Applicant's summary and conclusion
- Conclusions:
- Based on a QSAR calculation the BCF is 33.65 L/kg ww
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