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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: QSAR, test substance is within applicability domain, information on validation present
Justification for type of information:
1. SOFTWARE
BCFBAF v 3.01 (EPI Suite v 4.10).

2. MODEL (incl. version number)
BCFBAF v 3.01 (EPI Suite v 4.10).

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(NCCN1(CCNCC1CCCCCCC=CCCCCCCCC))CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C40 H75 N3 O1
MOL WT : 614.06
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the molecular weight falls within the ranges of the training set of the model
6. ADEQUACY OF THE RESULT
Result represents the value for a representative structure of the UVCB.
The result is not used for risk assessment

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Principles of method if other than guideline:
QSAR estimation based on BCFBAF v 3.01
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
representative structure is modelled (an intermediate product)

Test conditions

Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: EPIWIN BCFBAF v3.01
- Result based on calculated log Pow of: 11

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
36.94 L/kg
Details on results:
SMILES : O=C(NCCN1(CCNCC1CCCCCCC=CCCCCCCCC))CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C40 H75 N3 O1
MOL WT : 614.06
--------------------------------- BCFBAF v3.01 --------------------------------
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 13.37
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 11.00 (user entered)

Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value
Alkyl chains (8+ -CH2- groups) -0.596

Estimated Log BCF = 1.568 (BCF = 36.94 L/kg wet-wt)

Any other information on results incl. tables

The modelled structure fits in the applicability domain of the QSAR.

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
The calculated value for the bioaccumulation of the test substance based on a logKow of 11 is 36.94
Executive summary:

The calculated value for the bioaccumulation of the test substance based on a logKow of 11 is 36.94. The calculation was performed with BCFBAFWIN v 3.01.