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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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:
2014

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
Name:
Unnamed
Type:
Constituent

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.