Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Ecotoxicological information

Additional ecotoxological information

Currently viewing:

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

Constituent 1
Chemical structure
Reference substance name:
Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:2)
EC Number:
259-226-5
EC Name:
Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:2)
Cas Number:
54553-91-2
Molecular formula:
C10H6O8.2C9H10N2
IUPAC Name:
benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:2)

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : C5CN=C(c3ccccc3)N5(H)(H)OC(=O)c4cc(C(=O)O)c(C(=O)O)cc4C(=O)ON2(H)(H)C

        (c1ccccc1)=NCC2

CHEM  :

                Koc may be sensitive to pH!

MOL WT : 546.54

--------------------------- 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 ........... : 19.329

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.6762

        Fragment Correction(s):

                 4  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509

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

                 2  Misc (C=O) Group (aliphatic attach).... : -3.2093

        Corrected Log Koc .................................. : 4.9911

 

                        Estimated Koc: 9.797e+004 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 6.45

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.4928

        Fragment Correction(s):

                 4  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0871

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

                 2  Misc (C=O) Group (aliphatic attach).... : -0.4586

        Corrected Log Koc .................................. : 3.1777

 

                        Estimated Koc: 1506 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