Reaction product of 3-[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-heterocycle-2-ylamino]benzensulfonic acid, ammonia water, sodium chloride and {mixture of [poly(1~4)chlorosulfonylphthalocyaninato-N29,N30,N31,N32]copper(II), [poly(1~3)chlorosulfonyl (tribenzo[b,g,l]pyrido[2,3-q]-5,10,15,20-tetraazaporphyrinato-N21,N22,N23,N24)]copper(II),[poly(1~2)chlorosulfonyl(dibenzol[b,g(or b,l)dipyrido[2,3(or 3,2)-l,q (or g,q)]-5,10,15,20-tetraazaporphyrinato-N21,N22,N23,N24)] copper(II) and [monochlorosulfonyl(benzo[b]tripyridol[2,3(or 3,2)-g,lq]-5,10,15,20- tetraazaporphyrinato- N21,N22,N23,N24)] copper(II)

Dissociation constant

Administrative data

Endpoint:

dissociation constant

Study period:

08 January 2009 to 07 February 2009

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Test guideline

Qualifier:

no guideline available

Deviations:

yes

Test material

Reference

Name:

Unnamed

Type:

Constituent

Details on test material:

Sponsor's identification : H-CB sodium salt
Description : blue solid
Purity : 94.8%
Lot number : MB-2
Date received : 04 December 2008
Storage conditions : room temperature in the dark

Applicant's summary and conclusion

Conclusions:

Testing was not carried out according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due to the test material being a complex mixture. Different groups in varying numbers, are complexed to the main structure which would result in overlapping pKa’s. With the test material containing multiple sulphonic acid sodium salts, it will be ionised throughout the environmentally relevant pH range.
No computer-based estimates were available as the full structure could not be entered into the ACD/I-Lab Web Service (ACD/pKa 8.03) predictive software. However, using literature data sulphonic acid groups typically have low values, pKa = -1.8* for CH3SO3H. Pyridine has a pKa = 5.25*, of which more than one may occur in the structure, but this is likely to be lowered due to conjugation.
* McMurray; Organic Chemistry, 1992, 3rd edition

Executive summary:

Testing was not carried out according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due to the test material being a complex mixture. Different groups in varying numbers, are complexed to the main structure which would result in overlapping pKa’s. With the test material containing multiple sulphonic acid sodium salts, it will be ionised throughout the environmentally relevant pH range.