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Environmental fate & pathways

Adsorption / desorption

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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
Name:
Unnamed
Type:
Constituent
Test material form:
solid
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
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.