N,N-bis(2-hydroxyethyl)undec-10-enamide

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

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:

QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

The Bioconcentration factor (BCF) value was calculated for the test subsatnce using BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB, the BCF values were estimated for individual constituents using SMILES codes as the input parameter.

Key result

Type:

BCF

Value:

14.34 L/kg

Basis:

whole body w.w.

Calculation basis:

other: BCF Regression based methodology

Remarks on result:

other: Low bioaccumulation potential (Log BCF: 1.16)

Key result

Type:

BCF

Value:

5.404 L/kg

Basis:

whole body w.w.

Calculation basis:

other: Arnot-Gobas BCFBAF method

Remarks on result:

other: Low bioaccumulation potential (Log BCF: 0.73)

Predicted value (model result):

The predicted BCF values for the different constituents using the regression-based equation and Arnot-Gobas methods were as follows:

Table 1: BCF predictions: Regression-based method

Constituents/Carbon chain length*	Mean/adjusted conc	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	BCF	BCF * xi	Domain evaluation
C11’	90	1	14.34	14.34	MW(ID), Log KOW (ID), instances of correction factor (ID)
			BCF=	14.34
			Log BCF	1.16

*Glycerol or DEA residues have not been considered for the QSAR prediction

Table 2: BCF predictions: Arnot-Gobas BAF-BCF Method

Constituents/Carbon chain length*	Mean/adjusted conc	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	BCF	BCF * xi	Domain evaluation
C11’	90	1	5.404	5.404	ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).
			BCF=	5.404
			Log BCF	0.73

*Glycerol or DEA residues have not been considered for the QSAR prediction

BCF prediction results

SMILES : OCCN(CCO)C(=O)CCCCCCCCC=C

CHEM  : C11'

MOL FOR: C15 H29 N1 O3

MOL WT : 271.40

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

Summary Results:

 Log BCF (regression-based estimate): 1.16 (BCF = 14.3 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0213 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.73 (BAF = 5.4 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 2.26

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.26

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 1.156 (BCF = 14.34 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

 Frag | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

 Frag | 1 | Amide  [-C(=O)-N or -C(=S)-N]          | -0.5952 | -0.5952

 Frag | 12 | -CH2- [linear]                          | 0.0242 | 0.2902

 Frag | 3 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.2965

 Frag | 3 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000

 L Kow| * | Log Kow =  2.26 (KowWin estimate)       | 0.3073 | 0.6938

 MolWt| * | Molecular Weight Parameter               |        | -0.6960

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.6707

  RESULT  |           Bio Half-Life (days)           |        | 0.02134

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 32.48 /day (10 gram fish)

 kM (Rate Constant): 18.26 /day (100 gram fish)

 kM (Rate Constant): 10.27 /day (1 kg fish)

 kM (Rate Constant): 5.775 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.733 (BCF = 5.404 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.733 (BAF = 5.404 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.765 (BCF = 5.823 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.765 (BAF = 5.823 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.765 (BCF = 5.826 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.765 (BAF = 5.827 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 1.306 (BCF = 20.23 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.321 (BAF = 20.92 L/kg wet-wt)

 

Validity criteria fulfilled:

not applicable

Conclusions:

The BCF values for test substance were predicted using regression based method and Arnot-gobasbased method of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), to be 14.34 L/Kg w/w (Log BCF = 1.16) and 5.404 L/Kg w/w (Log BCF= 0.73), respectively.

Executive summary:

The bioaccumulation factor of the test substance, C11-unsatd. DEA, was estimated using both regression based and Arnot-Gobas BCF-BAF sub models of BCFBAF v.3.02 program (EPI SuiteTM v4.11). Using the regression-based equation for non-ionic compounds, the predicted BCF values for the constituents were estimated to be14.34 L/Kg w/w (Log BCF = 1.16).Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to be5.404 L/Kg w/w (Log BCF= 0.73) (US EPA, 2019). The test substance contains single constituent substance and was within the specified descriptor and structural domain criteria. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential.

Key value for chemical safety assessment

BCF (aquatic species):

5.404 L/kg ww

Additional information

The bioaccumulation factor of the test substance, C11-unsatd. DEA, was estimated using both regression based and Arnot-Gobas BCF-BAF sub models of BCFBAF v.3.02 program (EPI SuiteTM v4.11). Using the regression-based equation for non-ionic compounds, the predicted BCF values for the constituents were estimated to be14.34 L/Kg w/w (Log BCF = 1.16). Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to be 5.404 L/Kg w/w (Log BCF= 0.73) (US EPA, 2019). The test substance contains single constituent substance and was within the specified descriptor and structural domain criteria. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential.