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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

adsorption / desorption, other
Type of information:
QSAR for non-hydrophobics
Adequacy of study:
supporting study
2 (reliable with restrictions)

Data source

Materials and methods

Test material

Constituent 1
Chemical structure
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:
Molecular formula:
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:
Details on test material:
- Name of test material (as cited in study reports): T002102
- Physical state: solid
- Appearance: white (SDS)

Results and discussion

Partition coefficientsopen allclose all
other: Koc
0.325 L/kg
Remarks on result:
other: determined using the QSAR for non hydrophobic substances
other: Koc
956 L/kg
Remarks on result:
other: MCI method
other: Koc
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


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
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.