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EC number: 229-551-7 | CAS number: 6606-59-3
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Based on acceptable computer model. Accepted calculation method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 014
Materials and methods
- Principles of method if other than guideline:
- BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(OCCCCCCOC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 1,6-hexanediyl ester
MOL FOR: C14 H22 O4
MOL WT : 254.33
Experimental logP used: 4.08 - GLP compliance:
- no
Test material
- Reference substance name:
- 1,6-hexanediyl bismethacrylate
- EC Number:
- 229-551-7
- EC Name:
- 1,6-hexanediyl bismethacrylate
- Cas Number:
- 6606-59-3
- Molecular formula:
- C14H22O4
- IUPAC Name:
- 6-[(2-methylprop-2-enoyl)oxy]hexyl 2-methylprop-2-enoate
Constituent 1
Results and discussion
- Details on results:
- QSAR prediction includingt biotransformation/metabolism of the target molecule: Estimated Log BCF (upper/mid trophic) 1.220 - 1.346 (BCF = 16.58 - 22.19 L/kg wet-wt)
Any other information on results incl. tables
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.36 (BCF = 229 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0375 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.22 (BAF = 16.6 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.08 (user entered)
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 = 2.359 (BCF = 228.6 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451
Frag | 4 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.3954
Frag | 4 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 4.08 (user-entered ) | 0.3073 | 1.2540
MolWt| * | Molecular Weight Parameter | | -0.6522
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.4256
RESULT | Bio Half-Life (days) | | 0.03753
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 18.47 /day (10 gram fish)
kM (Rate Constant): 10.39 /day (100 gram fish)
kM (Rate Constant): 5.841 /day (1 kg fish)
kM (Rate Constant): 3.284 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.220 (BCF = 16.58 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.220 (BAF = 16.58 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.346 (BCF = 22.19 L/kg wet-wt)
Applicant's summary and conclusion
- Executive summary:
The default calculation based on the logP value (not considering biotransformation/metabolism) estimates a logBCF of 2.359 (BCF = 228.6 L/kg wet-wt)
The QSAR model performs a second calculation which also takes into account biotransformation/metabolism of the target molecule. In the case of 1,6-HDDMA, where rapid metabolism can be predicted (ready biodegradability, metabolism see section toxicokinetics and metabolism) the predictions including biotransformation are more likely: Estimated Log BCF (upper/mid trophic) 1.220 - 1.346 (BCF = 16.58 - 22.19 L/kg wet-wt)
Based on this prediction, 1,6 HDDMA does not possess a significant bioaccumulation potential.
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