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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
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
Qualifier:
no guideline followed
Principles of method if other than guideline:
BCFBAF Program v3.01 a model with U.S. EPA's EPI-Suite, a reliable QSAR model included in the OECD QSAR Toolbox.
GLP compliance:
no
Remarks:
Not applicable
Key result
Type:
BCF
Value:
44 L/kg
Basis:
whole body w.w.
Calculation basis:
other:
Remarks:
QSAR prediction
Key result
Type:
BAF
Value:
12.4 L/kg
Basis:
whole body w.w.
Calculation basis:
other:
Remarks:
QSAR prediction

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC

CHEM  : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol

MOL FOR: C21 H42 O5

MOL WT : 374.57

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

Summary Results:

 Log BCF (regression-based estimate): 1.64 (BCF = 44 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0267 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.09 (BAF = 12.4 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.08

 

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 = 1.643 (BCF = 43.96 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 | 3 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1847

 Frag | 1 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

 Frag | 2 | -CH-  [linear]                          | -0.1912 | -0.3825

 L Kow| * | Log Kow =  5.08 (KowWin estimate)       | 0.3073 | 1.5607

 MolWt| * | Molecular Weight Parameter               |        | -0.9605

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.5742

  RESULT  |           Bio Half-Life (days)           |        | 0.02666

  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) = 1.095 (BCF = 12.44 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.095 (BAF = 12.44 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.225 (BCF = 16.78 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.226 (BAF = 16.81 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.265 (BCF = 18.4 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.288 (BAF = 19.42 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.952 (BCF = 8957 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.161 (BAF = 1.448e+005 L/kg wet-wt)

 

 

Validity criteria fulfilled:
yes
Remarks:
Validated QSAR, part of the OECD (Q)SAR Toolbox
Conclusions:
The estimated log BCF for glyceryl monohydroxy stearate was 1.643 (estimated BCF = 43.96 L/kg wet weight).

Description of key information

The bioconcentration factor (BCF) was estimated by BCFBAF v3.00, a model within Estimation Programs Interface Suite™ for Microsoft ® Windows, v4.00. This estimated BCF is useful to evaluate the potential for bioaccumulation in both aquatic and terrestrial habitats.

Key value for chemical safety assessment

BCF (aquatic species):
44 L/kg ww

Additional information

The estimated log BCF for glyceryl monohydroxy stearate was 1.643 (estimated BCF = 44 L/kg wet weight), indicating that this substance has a low potential for bioaccumulation.