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Ecotoxicological information

Additional ecotoxological information

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Administrative data

Endpoint:
additional ecotoxicological information
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Title:
Unnamed
Year:
2010

Materials and methods

Test guideline
Guideline:
other: QSAR
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(O)c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)c1

CHEM  : 1,2,4,5-Benzenetetracarboxylic acid

MOL FOR: C10 H6 O8

                Koc may be sensitive to pH!

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 8.252

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.9015

        Fragment Correction(s):

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

        Corrected Log Koc .................................. : 3.2766

 

                        Estimated Koc: 1891 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 0.15

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.0081

        Fragment Correction(s):

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

        Corrected Log Koc .................................. : 0.2387

 

                        Estimated Koc: 1.733 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