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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 : N1(H)(H)(OC(=O)c3c(C(=O)O)cc(C(=O)O)c(C(=O)O)c3)C(c2ccccc2)=NCC1

CHEM  : 1,2,4,5-Benzenetetracarboxylic acid, compd. with 4,5-dihydro-2-phenyl

        -1H-imidazole (1:1)

                Koc may be sensitive to pH!

MOL WT : 400.35

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

 

 

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

 * WARNING - The entered chemical is a Quaternary Ammonium Compound (QAC). *

 *   Adsorption of QACs seem to occur mainly by an ion-exchange mechanism *

 *   and depends on cation-exchange capacity of the sorbent and variety of *

 *   other parameters (Boethling, 1994). The training set for the Koc    *

 *   estimation of this program did not include any QACs. Therefore, the *

 *   Koc estimate is outside the program's prediction domain.             *

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 13.791

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.7888

        Fragment Correction(s):

                 2  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

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

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

        Corrected Log Koc .................................. : 4.1338

 

                        Estimated Koc: 1.361e+004 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 1.00

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.4782

        Fragment Correction(s):

                 2  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436

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

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

        Corrected Log Koc .................................. : 0.4360

 

                        Estimated Koc: 2.729 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