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Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
Endpoint:
adsorption / desorption
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: A recognised QSAR tool was applied.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
The KOCWIN v2.00 tool within the EpiSuite programme of the US EPA was applied to estimate the Koc.
GLP compliance:
no
Computational methods:
The KOCWIN v2.00 tool within the EpiSuite programme of the US EPA was applied to estimated the Koc.
Koc was estimated from Molecular Connectivity Indices (MCI) and from log Kow. The results may be sensitive to pH.

Type:
log Koc
Value:
1.17
Remarks on result:
other: Estimated from MCI.
Type:
log Koc
Value:
-2.12
Remarks on result:
other: Estimated from log Kow

Output of the calculation:

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(N=C(N(N1)C)SCC(=C(N(C(=O)C2N)C2S3)C(=O)O)C3)C1(=O)

CHEM  : 7-ACT

MOL FOR: C12 H13 N5 O5 S2

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 11.307

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4944

Fragment Correction(s):

1  N-CO-C (aliphatic carbon) ............ : -1.0277

5  Nitrogen to Carbon (aliphatic) (-N-C).. : -1.0637

*  Organic Acid (-CO-OH) ............... : -1.6249

1  Misc (C=O) Group (aliphatic attach).... : -1.6047

Corrected Log Koc .................................. : 1.1734

 

Estimated Koc: 14.91 L/kg  <===========

 

Koc Estimate from Log Kow:

-------------------------

Log Kow (User entered  ) ......................... : -3.50

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.0109

Fragment Correction(s):

1  N-CO-C (aliphatic carbon) ............ : -0.0038

5  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.1089

*  Organic Acid (-CO-OH) ............... : -0.7694

1  Misc (C=O) Group (aliphatic attach).... : -0.2293

Corrected Log Koc .................................. : -2.1222

 

Estimated Koc: 0.007547 L/kg  <===========

 

********************************************************************

*                           NOTE:                                *

* The Koc of this structure may be sensitive to pH! The estimated *

* Koc represents a best-fit to the majority of experimental values *

* however, the Koc may vary significantly with pH.                *

********************************************************************

 

Conclusions:
log Koc = 1.2, estimated from MCI.
log Koc = -2.1, estimated from log Kow.
Executive summary:

The KOCWIN v2.00 tool within the EpiSuite programme of the US EPA was applied. The results may be sensitive to pH.

Results: log Koc = 1.2, estimated from MCI. log Koc = -2.1, estimated from log Kow.

A mean of both results was calculated:

mean Koc = 7.46 L/kg

mean logKoc = 0.87

Description of key information

The log Pow of the test item of -3.5 is low. Accordingly also the adsorption potential will be low. Koc was calculated with the KOCWIN Program (v2.00). The mean Koc is 7.46 and the mean logKoc is 0.87 .

Key value for chemical safety assessment

Koc at 20 °C:
7.46

Additional information

[LogKoc: 0.873]