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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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