Reaction product of trimethylhexamethylenediisocyanate and (3-mercaptopropyl)trimethoxysilane

Water solubility

Administrative data

Endpoint:

water solubility

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 105 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Deviations:

no

GLP compliance:

yes

Type of method:

column elution method

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

Results and discussion

Water solubility

Key result

Water solubility:

<= 6 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

100 mg/L

Incubation duration:

1 h

Temp.:

20 °C

pH:

7.4

Remarks on result:

other: The test item is prone to hydrolysis

Details on results:

Preliminary Test
The content of test item dissolved in the water sample, based on m/z 393.0-133.0, was 0.0178 mg/L centrifuging once and 0.00564 mg/L centrifuging twice so the slow stirring method was used for the main study. This decrease might have been due to adsorption to the centrifugation vessels, which was considered acceptable.

Main Study 1
The results for the samples taken at 24, 48 and 72 hours are based on a response for the m/z 393.0-133.0 - no response was detected in the samples of m/z 375.0-165.0. The measured concentrations decreased during stirring.

Main Study 2
No test item was detected in the chromatograms of the pre-treated sample from the blank water mixture recorded at both m/z measured.

At a loading rate 10 mg/L. No equilibrium concentration was observed. A maximum concentration was observed for m/z 393.0-133.0 at 4 mg/L, and for m/z 375.0-m/z 165.0 this was 0.4 mg/L. The concentration of test item in the water solubility samples decreased with every sampling time point.

At a loading rate 100 mg/L. After 1 and 3 h of stirring, an equilibrium concentration of 6 mg/L was observed for m/z 393.0-133.0, and 0.3 mg/L for m/z 375.0-165.0. These equilibrium concentrations were in the range of the maximum concentrations at a loading rate of 10 mg/L. After that, the test item concentration decreased.

The water solubility of the test item at 20°C was ≤6 mg/L. The test item was prone to hydrolysis. The pH of the aqueous samples was 7.4 and 7.6.

Applicant's summary and conclusion

Conclusions:

A GLP study was performed using OECD 105, EC Method A.6. & OPPTS 830.7840, and the water solubility of the test item THIO ISOCYANATE ADDUCT at 20 °C was ≤6 mg/L. The test item was prone to hydrolysis, and the pH of the aqueous samples was 7.4-7.6.

Executive summary:

A GLP study was performed using OECD 105, EC Method A.6. & OPPTS 830.7840, and the water solubility of the test item THIO ISOCYANATE ADDUCT at 20 °C was ≤6 mg/L. The test item was prone to hydrolysis, and the pH of the aqueous samples was 7.4-7.6.