Registration Dossier
Registration Dossier
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EC number: 213-691-0 | CAS number: 1002-69-3
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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 limited documentation / justification
Data source
Reference
- Reference Type:
- other: QSAR-tool
- Title:
- Estimation Program Interface EPI Suite (TM) v4.11: BCFBAF Program (v3.01)
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- BCF is estimated by BCFBAF, which is a SAR-based method that uses Kow to estimate BCF. BCFBAF, an update of the previous method, BCFWIN, accounts for metabolism and biotransformation under field conditions.
- GLP compliance:
- no
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- 84.3 L/kg
- Basis:
- whole body w.w.
Any other information on results incl. tables
BCFBAF Program (v3.01) Results:
==============================
SMILES : CCCCCCCCCCCL
CHEM :
MOL FOR: C10 H21 CL1
MOL WT : 176.73
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.93 (BCF = 84.3 L/kg wet-wt)
Biotransformation Half-Life (days) : 3.63 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.20 (BAF = 1.6e+003 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.51
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.926 (BCF = 84.3 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 | Aliphatic chloride [-CL] | 0.3608 | 0.3608
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 9 | -CH2- [linear] | 0.0242 | 0.2177
L Kow| * | Log Kow = 5.51 (KowWin estimate) | 0.3073 | 1.6923
MolWt| * | Molecular Weight Parameter | | -0.4532
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.5598
RESULT | Bio Half-Life (days) | | 3.629
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.191 /day (10 gram fish)
kM (Rate Constant): 0.1074 /day (100 gram fish)
kM (Rate Constant): 0.0604 /day (1 kg fish)
kM (Rate Constant): 0.03397 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.124 (BCF = 1330 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.204 (BAF = 1599 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.245 (BCF = 1757 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.485 (BAF = 3052 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.278 (BCF = 1898 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.708 (BAF = 5101 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.195 (BCF = 1.566e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.813 (BAF = 6.494e+005 L/kg wet-wt)
Applicant's summary and conclusion
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