Reaction product of trimethylhexamethylenediisocyanate and (3-mercaptopropyl)trimethoxysilane

Partition coefficient

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 guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Deviations:

no

Test guideline 3

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

Test material information

Constituent 1

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

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

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

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

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

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 coefficient

Partition coefficient 1

Key result

Type:

log Pow

Partition coefficient:

4.4

pH:

7

Remarks on result:

other: main component 1

Partition coefficient 2

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).