Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
06/05/18 - 19/06/18
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EC Guideline A.24.
Version / remarks:
Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. March 04, 2016
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2,4,4 TMDI function group 1 + mercaptan, mono-reacted
IUPAC Name:
2,4,4 TMDI function group 1 + mercaptan, mono-reacted
Constituent 2
Chemical structure
Reference substance name:
2,4,4 TMDI function group 2 + mercaptan, mono-reacted
IUPAC Name:
2,4,4 TMDI function group 2 + mercaptan, mono-reacted
Constituent 3
Chemical structure
Reference substance name:
2,2,4 TMDI function group 1 + mercaptan, mono-reacted
IUPAC Name:
2,2,4 TMDI function group 1 + mercaptan, mono-reacted
Constituent 4
Chemical structure
Reference substance name:
2,2,4 TMDI function group 2 + mercaptan, mono-reacted
IUPAC Name:
2,2,4 TMDI function group 2 + mercaptan, mono-reacted
Constituent 5
Reference substance name:
2,2,4 bi-reacted compound
IUPAC Name:
2,2,4 bi-reacted compound
Constituent 6
Reference substance name:
2,4,4 bi-reacted compound
IUPAC Name:
2,4,4 bi-reacted compound
Constituent 7
Chemical structure
Reference substance name:
2,4,4-trimethylhexa-1,6-diyl diisocyanate
EC Number:
239-714-4
EC Name:
2,4,4-trimethylhexa-1,6-diyl diisocyanate
Cas Number:
15646-96-5
Molecular formula:
C11H18N2O2
IUPAC Name:
1,6-diisocyanato-2,4,4-trimethylhexane
Constituent 8
Chemical structure
Reference substance name:
2,2,4-trimethylhexa-1,6-diyl diisocyanate
EC Number:
241-001-8
EC Name:
2,2,4-trimethylhexa-1,6-diyl diisocyanate
Cas Number:
16938-22-0
Molecular formula:
C11H18N2O2
IUPAC Name:
1,6-diisocyanato-2,2,4-trimethylhexane
Test material form:
liquid
Specific details on test material used for the study:
THIO ISOCYANATE ADDUCT
Batch: BZA13264
Expiry date: 23/06/2018
Test item storage: At room temperature under nitrogen

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
4.4
pH:
7
Remarks on result:
other: main component 1
Key result
Type:
log Pow
Partition coefficient:
4.5
pH:
7
Remarks on result:
other: main component 2

Any other information on results incl. tables

The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of THIO ISOCYANATE ADDUCT. No aqueous degradation products were observed. In the chromatogram of the test solution diluted with acetonitrile, two main components of the test item were observed. 

The Pow and log Pow values of the two main components of the test item at pH 7 were:

 

 

Pow

log Pow

Peak area (%)

Main component 1

4.4

2.3E4

45

Main component 2

4.5

3.3E4

55

Applicant's summary and conclusion

Conclusions:
The HPLC method at pH 7 was applied for the determination of the partition coefficient of THIO ISOCYANATE ADDUCT. No aqueous degradation products were observed. The log Pow values of the test item at pH 7 were 4.4 (main component) and 4.5 (main component 2).
Executive summary:

According to a GLP study performed to OECD 117, EC Method A.24. and OPPTS 830.7570, the partition coefficient of the test item THIO ISOCYANATE ADDUCT at pH 7 were: The HPLC method at pH 7 was applied for the determination of the partition coefficient of THIO ISOCYANATE ADDUCT.  No aqueous degradation products were observed. The log Pow values of the substance at pH 7 were deteremined to be 4.4 (main component) and 4.5 (main component 2).