Amides, mixed C16-18 and C18-unsatd. branched and linear and tall-oil fatty, N,N'-(iminodi-2,1-ethanediyl)bis-, maleated

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: 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

Test material information

Constituent 1

Reference substance name:

Fatty acids, tall-oil, reaction products with diethylenetriamine and maleic anhydride

EC Number:

800-430-6

Cas Number:

1419212-76-2

Molecular formula:

NA

IUPAC Name:

Fatty acids, tall-oil, reaction products with diethylenetriamine and maleic anhydride

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.