Decanoic acid, mixed diesters with octanoic acid and triethylene glycol

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

November 20, 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see Remarks

Remarks:

The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject material. The model has also been modified to correct for biotransformation rates. This model is a generally well-accepted method for estimating BCF/BAF values

Justification for type of information:

QSAR Prediction

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR estimation - calculated value based on chemical structure Based on a well recognized and accepted QSAR methodology. Standard EPIWIN program for estimating BCF and log BCF. Arnot/Gobas method and assumes an upper trophic level fish of 10 g.

GLP compliance:

no

Radiolabelling:

no

Test organisms (species):

not specified

Details on test organisms:

Fish, unspecified species

Route of exposure:

aqueous

Test type:

not specified

Key result

Type:

BCF

Value:

130 L/kg

Basis:

other: QSAR calculation

BCFBAF Program (v3.01) Results:

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

SMILES : CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC

CHEM   : Decanoic acid, mixed diesters with octanoic acid and triethylene glyc

        ol

MOL FOR: C24 H46 O6

MOL WT : 430.63

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

 Log BCF (regression-based estimate):  2.11  (BCF = 130 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.041  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  1.21  (BAF = 16.4 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  5.79 (user entered)

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 =  2.113  (BCF = 129.7 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

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

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.0682

Frag |  2  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -1.5211

Frag |  2  |  Aliphatic ether  [C-O-C]                  | -0.0232 | -0.0465

Frag |  2  |  Methyl  [-CH3]                            |  0.2451 |  0.4902

Frag | 20  |  -CH2-  [linear]                           |  0.0242 |  0.4837

L Kow|  *  |  Log Kow =   5.79 (user-entered   )        |  0.3073 |  1.7795

MolWt|  *  |  Molecular Weight Parameter                |         | -1.1043

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -1.3872

  RESULT   |            Bio Half-Life (days)            |         |   0.041

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  16.9 /day (10 gram fish)

kM (Rate Constant):  9.506 /day (100 gram fish)

kM (Rate Constant):  5.346 /day (1 kg fish)

kM (Rate Constant):  3.006 /day (10 kg fish)

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

  Estimated Log BCF (upper trophic) =  1.214  (BCF = 16.37 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  1.214  (BAF = 16.38 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  1.346  (BCF = 22.2 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  1.353  (BAF = 22.56 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  1.387  (BCF = 24.38 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  1.517  (BAF = 32.86 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  4.287  (BCF = 1.937e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  6.180  (BAF = 1.514e+006 L/kg wet-wt)

Validity criteria fulfilled:

yes

Conclusions:

The test material is expected to have a low potential for bioaccumulation in aquatic species.

Description of key information

The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject material.

Key value for chemical safety assessment

BCF (aquatic species):

130 L/kg ww