Reaction product of {Sulfonic acid derivatives of [4-(aminoalkylamino)-6-substituted-1,3,5-triazin-2-ylamino]benzene}, ammonia water, sodium chloride and [poly(1~4)chlorosulfonyl(poly(1~4) benzo-poly(3~0)pyrido-5,10,15,20-tetraazaporphyrinato- N21,N22,N23,N24)]copper(II)

Dissociation constant

Administrative data

Endpoint:

dissociation constant

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

Phys chem testing was conducted between 10 March 2011 and 12 April 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2011

Report date:

2011

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Testing was not possible according to Method 112 of the OECD Guidelines for Testing of chemicals, 12 May 1981 due to the presence of overlapping dissociation constants. In addition, the copper complex exhibits stability constants rather than dissociation constants. Therefore, the estimation was performed using Advanced Chemistry Development I-Lab Web Service (ACD I-Lab 2.0). For the purposes of the estimation, the copper atom was replaced with sulphur atom and the sodium atoms substituted with hydrogen atoms. The functional groups associated with the copper complex were calculated using both benzene and pyridine end-groups giving a range of dissociation constants.

GLP compliance:

no

Test material

Test material information

Constituent 1

Details on test material:

- Name of test material (as cited in study report): TM10-099
- Physical state: dark blue powder
- Lot/batch No.: MB-1
- Expiration date of the lot/batch: 04 March 2012
- Storage condition of test material: room temperature, in the dark

Results and discussion

Dissociating properties:

yes

Dissociation constant

Dissociation constant 1

No.:

#1

pKa:

-9.73 - 0.16

Remarks on result:

other: Copper complex, Pyrrole/nitrogen group

Dissociation constant 2

No.:

#2

pKa:

3.61 - 3.65

Remarks on result:

other: C12H15N6O9S3, Triazine

Dissociation constant 3

No.:

#3

pKa:

9.61 - 10.8

Remarks on result:

other: C12H15N6O9S3, Sulphonamide

Dissociation constant 4

No.:

#4

pKa:

< 0

Remarks on result:

other: C12H15N6O9S3, Sulphonic acids

Dissociation constant 5

No.:

#5

pKa:

9.43 - 10.1

Remarks on result:

other: Sulphonamide, Amide

Dissociation constant 6

No.:

#6

pKa:

< 0

Remarks on result:

other: Sulphonic acid

Any other information on results incl. tables

Dissociation constants

Test Item Constituent	Functional Group	Dissociation Constant
Copper complex	Pyrrole/nitrogen group	-9.73 to 0.16
C12H15N6O9S3	Triazine	3.61 to 3.65
	Sulphonamide	9.61 to 10.8
	Sulphonic acids	<0
Sulphonamide	Amide	9.43 to 10.1
Sulphonic acid	Sulphonic acid	<0

Applicant's summary and conclusion

Conclusions:

It was determined that the substance would always be ionised at environmentally relevant pH's.

Executive summary:

It was not possible to determine the dissociation constants experimentally due to the presence of overlapping dissociation constants. In

addition, the copper complex exhibits stability constants rather than dissociation constants. Estimates of dissociation constants were obtained using computer based estimation software, Advanced Chemistry Development I-Lab Web Service (ACD I-Lab 2.0). The following dissociation constants were obtained:

Test Item Constituent	Functional Group	Dissociation Constant
Copper complex	Pyrrole/nitrogen group	-9.73 to 0.16
C12H15N6O9S3	Triazine	3.61 to 3.65
	Sulphonamide	9.61 to 10.8
	Sulphonic acids	<0
Sulphonamide	Amide	9.43 to 10.1
Sulphonic acid	Sulphonic acid	<0

From these results, it can be determined that the substance would always be ionised at environmentally relevant pH's.