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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
Testing was conducted between 18 October 2010 and 17 December 2010.
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The dissociation constants were estimated using the ACD/I-Lab Web Service (ACD/pKa 8.03).
Justification for type of information:
No determination was possible according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due to the following reason: • The test item is a complex reaction mixture. OECD Method 112 is not appropriate for complex reaction mixtures. Therefore, the dissociation constants were estimated using the ACD/I-Lab Web Service (ACD/pKa 8.03).

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2011
Report date:
2011

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 112 (Dissociation Constants in Water)
Deviations:
no
Principles of method if other than guideline:
The dissociation constants were estimated using the ACD/I-Lab Web Service (ACD/pKa 8.03).
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
Additiv 309
IUPAC Name:
Additiv 309
Details on test material:
Sponsor's identification: Additiv 309
Description : Brown liquid
Batch number : 651098135
Purity : Technical:
Amine: >90% Oleylpropylenediamine(>98% Fatty acid diamine)
Water: max 0.5%
Distilled tall oil: >95% fatty acid
(ca. 5% unsaponifiables)
Date received : 03 September 2010
Expiry Date : 31 March 2012
Storage conditions: room temperature in the dark

Results and discussion

Dissociating properties:
yes
Dissociation constantopen allclose all
No.:
#1
pKa:
ca. 9.9
Remarks on result:
other: Estimated
No.:
#2
pKa:
ca. 10.4
Remarks on result:
other: Estimated

Any other information on results incl. tables

The results are presented in the attached file "Appendix 5".

Applicant's summary and conclusion

Conclusions:
See executive summary
Executive summary:

Method

No determination was possible according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981, due to the following reason:

  • The test item is a complex reaction mixture. OECD Method 112 is not appropriate for complex reaction mixtures.

Therefore, the dissociation constants were estimated using the ACD/I-Lab Web Service (ACD/pKa 8.03).

Discussion

The Sponsor indicated that the test item was a complex reaction mixture of tall oil acids, with (Z)-N-9-octadecenyl-1,3-propanediamine. Therefore, the values given in Section 11.4 were based on the reaction products of oleic acid (the main component of the tall oil) with (Z)-N-9-octadecenyl-1,3-propanediamine.

Conclusion

The estimated dissociation constants for the partially-reacted, 1:1 acid: diamine products* are shown in the following table:

Table 11.1

Functional Group

Estimated pKavalue

 1°Amine

~ 9.9

2°Amine

~10.4

Amide

**

*The fully-reacted 2:1 acid: diamine products will only contain the amide functional groups, and thus have dissociation constants outside of the environmentally-relevant pH range.

**These dissociation constants are outside of the environmentally-relevant pH range.