[No public or meaningful name is available]

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Remarks:

BCFBAF v3.01

Adequacy of study:

key study

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

Justification for type of information:

Modeling report of BCFBAF v3.01, a model contained within EPI-Suite version 4.11, a reliable QSAR model.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Parameter estimation by QSAR, using BCFBAF v3.01, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.

GLP compliance:

no

Remarks:

Not Applicable.

Key result

Type:

BCF

Value:

2 592 L/kg

Basis:

other:

Remarks:

BCFBAF v3.01 prediction

Calculation basis:

other:

Remarks:

(Q)SAR prediction

Remarks on result:

other:

Remarks:

Bioconcentration Factor based on QSAR/QSPR prediction

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC

CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester

MOL FOR: C26 H46 O8

MOL WT : 486.65

--------------------------------- BCFBAF v3.01 --------------------------------Summary Results:

Log BCF (regression-based estimate): 3.41 (BCF = 2.59e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0039 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.54 (BAF = 3.43 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.23

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 = 3.414 (BCF = 2592 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024

Frag | 4 | Ester [-C(=O)-O-C] | -0.7605 | -3.0421

Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984

Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804

Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112

L Kow| * | Log Kow = 7.23 (KowWin estimate) | 0.3073 | 2.2229

MolWt| * | Molecular Weight Parameter | | -1.2479

Const| * | Equation Constant | | -1.5371

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | -2.4087

RESULT | Bio Half-Life (days) | |0.003902

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 25 /day (10 gram fish) **

kM (Rate Constant): 14.06 /day (100 gram fish) **

kM (Rate Constant): 7.906 /day (1 kg fish) **

kM (Rate Constant): 4.446 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 0.536 (BCF = 3.432 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.536 (BAF = 3.434 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 0.645 (BCF = 4.42 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 0.717 (BAF = 5.21 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 0.680 (BCF = 4.787 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 1.437 (BAF = 27.33 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Page 10

EPISUite ATHC (CAS #24817-92-3) 2017-04

Estimated Log BCF (upper trophic) = 3.955 (BCF = 9007 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 7.137 (BAF = 1.371e+007 L/kg wet-wt)

 

 

Validity criteria fulfilled:

yes

Remarks:

Validated QSAR, part of the OECD (Q)SAR Toolbox

Conclusions:

The estimated log BCF for ATHC was 3.41 (estimated BCF = 2,592 L/kg wet weight).

Description of key information

The estimated log BCF for ATHC was 3.41 (estimated BCF = 2,592 L/kg wet weight) indicating that this substance has potential for bioaccumulation and can be considered bioaccumulative.

Key value for chemical safety assessment

BCF (aquatic species):

2 592 L/kg ww

Additional information

The bioconcentration factor (BCF) was estimated by BCFBAF v3.01, a model within Estimation Programs Interface Suite™ for Microsoft ® Windows, v4.11. This estimated BCF is useful to evaluate the potential for bioaccumulation in both aquatic and terrestrial habitats.