1-chlorodecane

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)