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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Data source

Reference
Reference Type:
other: QSAR-tool
Title:
Estimation Program Interface EPI Suite (TM) v4.11: KOCWIN Program (v2.00)
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
KOCWIN estimates Koc using the Molecular Connectivity Index (MCI) and a log Kow-based method. The MCI method is more robust and been in use longer. Fragment corrections are applied in both estimation methods.
Koc is calculated using the following formula: Koc = Kd / %OC X 100 and expressed as Liters per Kilogram of soil. Kd (partitioning between the solid-phase (soil or sediment) and solution-phase (water) at equilibrium) is normalized by multiplying the percent organic carbon content of the soil by 100.
GLP compliance:
no

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
569.1 L/kg
Remarks on result:
other: KOCWIN v2.00, MCI method
Type:
Koc
Value:
695.2 L/kg
Remarks on result:
other: KOCWIN v2.00, Kow method

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : c1ccc2c(c1)C(=O)c3c(C2(=O))cc(cc3)C(=O)O

CHEM  : 9,10-dioxoanthracene-2-carboxylic acid

MOL FOR: C15 H8 O4

Koc may be sensitive to pH!

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 9.092

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.3396

Fragment Correction(s):

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

2  Ketone (-C-CO-C-) ................... : -2.2581

*  Quinone (diketone) ring ............... : 1.2986

Corrected Log Koc .................................. : 2.7552

 

Estimated Koc: 569.1 L/kg  <===========

 

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 3.23

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.7117

Fragment Correction(s):

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

2  Ketone (-C-CO-C-) ................... : 0.3912

*  Quinone (diketone) ring ............... : 0.5086

Corrected Log Koc .................................. : 2.8421

 

Estimated Koc: 695.2 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.                *

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

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
Moderate sorption to soil / sediment, slow migration to ground water