2-Propenoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in sediment species, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

1 (reliable without restriction)

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

Principles of method if other than guideline:

Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01

GLP compliance:

no

Test organisms (species):

other: fish

Type:

BCF

Value:

2.357 L/kg

Basis:

whole body w.w.

Remarks on result:

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

Summary Results:
Log BCF (regression-based estimate): 0.71 (BCF = 5.13 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0193 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.37 (BAF = 2.36 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.58
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 = 0.710 (BCF = 5.133 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 1 | -CH2- [linear] | 0.0242 | 0.0242
Frag | 1 | -CH2- [cyclic] | 0.0963 | 0.0963
Frag | 1 | -CH - [cyclic] | 0.0126 | 0.0126
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 1.58 (KowWin estimate) | 0.3073 | 0.4860
MolWt| * | Molecular Weight Parameter | | -0.4775
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.7142
RESULT | Bio Half-Life (days) | | 0.01931
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 35.89 /day (10 gram fish)
kM (Rate Constant): 20.18 /day (100 gram fish)
kM (Rate Constant): 11.35 /day (1 kg fish)
kM (Rate Constant): 6.383 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.372 (BCF = 2.356 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.372 (BAF = 2.356 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.372 (BCF = 2.357 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.372 (BAF = 2.357 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.364 (BCF = 2.314 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.364 (BAF = 2.314 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.697 (BCF = 4.972 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.703 (BAF = 5.044 L/kg wet-wt)

Description of key information

The BCF for the test item was calculated to be approx. 2.357 L7kg w-w using BCFBAF v3.01. The log Pow of the test item is 1.58 (KOWWIN v.68) and the molecular weight is 186.21 g/mol. Hence, the validity cirteria were met.

Secondary poisoning is therefore, highly unlikely to occur in any extent for the test item.