Registration Dossier
Registration Dossier
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EC number: 700-867-1 | CAS number: -
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Remarks:
- QSAR for non-hydrophobics
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
Data source
Materials and methods
Test material
- Reference substance name:
- rel-(4aR,8aR)-1-bromo-3-methoxy-4a,5,9,10,11,12-hexahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one hydrochloride (1:1)
- EC Number:
- 700-867-1
- Molecular formula:
- C16H16BrNO3.HCl
- IUPAC Name:
- rel-(4aR,8aR)-1-bromo-3-methoxy-4a,5,9,10,11,12-hexahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one hydrochloride (1:1)
- Test material form:
- solid
- Details on test material:
- - Name of test material (as cited in study reports): T002102
- Physical state: solid
- Appearance: white (SDS)
Constituent 1
Results and discussion
Partition coefficientsopen allclose all
- Type:
- other: Koc
- Value:
- 0.325 L/kg
- Remarks on result:
- other: determined using the QSAR for non hydrophobic substances
- Type:
- other: Koc
- Value:
- 956 L/kg
- Remarks on result:
- other: MCI method
- Type:
- other: Koc
- Value:
- 513 L/kg
- Remarks on result:
- other: based on estimated Kow
Any other information on results incl. tables
SMILES : COc1cc(Br)c2CNCCC34C=CC(=O)CC3Oc1c24
CHEM :
MOL FOR: C16 H16 Br1 N1 O3
MOL WT : 350.21
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
First Order Molecular Connectivity Index : 10.154
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 5.8930
Fragment Correction(s):
2 Ether, aromatic (-C-O-C-) : -1.3582
2 Nitrogen to Carbon (aliphatic) (-N-C) : -0.4255
1 Ketone (-C-CO-C-) : -1.1290
Corrected Log Koc : 2.9803
Estimated Koc: 955.7 L/kg
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate) : 2.75
Non-Corrected Log Koc (0.55313 logKow + 0.9251) : 2.4462
Fragment Correction(s):
2 Ether, aromatic (-C-O-C-) : 0.1118
2 Nitrogen to Carbon (aliphatic) (-N-C) : -0.0436
1 Ketone (-C-CO-C-) : 0.1956
Corrected Log Koc: 2.7101
Estimated Koc: 512.9 L/kg
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The Koc of 0.325 L/kg was determined from the QSAR for non-hydrophobic substances: Log Koc = 0.52 Log Pow + 1.02
- Executive summary:
The soil adsorption coefficient (Koc) of T002102 estimations via EpiSuite show Koc values of 956 L/kg (MCI method) and 513 L/kg (Pow method with a logPow of 2.75). Using the logPow and the recommended QSAR of the TGD for non-hydrophobics, results in a Koc of 0.325 L/kg. Thus, adsorption of T002102 to soil and sediment is assumed to be low.
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