Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:2)

Additional ecotoxological information

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

Test material information

Constituent 1

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.                *

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