Registration Dossier
Registration Dossier
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EC number: 806-509-1 | CAS number: 1393571-42-0
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:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 013
- 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 substance name:
- Automatically generated during migration to IUCLID 6, no data available
- IUPAC Name:
- Automatically generated during migration to IUCLID 6, no data available
- Details on test material:
- representative structure is modelled (an intermediate product)
Constituent 1
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
- 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.
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