2,4-Hexadienoic acid, 1,1’-[2-ethyl-2-[[(1-oxo-2,4-hexadien-1-yl)oxy]methyl]-1,3-propanediyl] ester

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Reference

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

GLP compliance:

no

Type of method:

capillary method

Melting / freezing pt.:

81.4 - 84.8 °C

Decomposition:

no

Sublimation:

no

Remarks on result:

other: no information of pressure available, standard assumed

Conclusions:

Under the conditions of this test, the substance was found to have a melting point of 81.4 - 84.4 °C. The study was performed similar to OECD 102 (no GLP) on the substance to be registered itself, the test procedure is well documented and therefore reliability of Klimisch 2 has been assigned.

Executive summary:

Melting point of TMPTS is measured with an automated melting point apparatus, EZ-Melt supplied from Stanford Research Systems (Serial #97608). The EZ-Melt relies on the capillary method supported by virtually all pharmacopeia procedures for melting point determinations.

The temperature is ramped up from 70°C to 90°C at 1°C/min. The melting point value for freshly synthesized TMPTS was 81.4-84.8°C. Note the specification of melting point for TMPTS is 76 – 85°C.

Cross-reference 2

Reason / purpose for cross-reference:

reference to same study

Reference

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 103 (Boiling Point)

GLP compliance:

no

Type of method:

differential thermal analysis

Decomposition:

yes

Decomp. temp.:

>= 354 °C

Remarks on result:

other: substance started decomposition at 354°C and had more than 90% weight loss before 580°C

Conclusions:

Under the conditions of this test, the substance started decomposition before boiling at 354 °C. Boiling point value is estimated to be 531.8±30.0 °C at 760 torr (source: SciFinder, calculated using Advanced Chemistry Development ACD/Labs Software V11.02). The study was performed similar to OECD 103 (no GLP) on the substance to be registered itself, the test procedure is well documented and therefore reliability of Klimisch 2 has been assigned.

Executive summary:

Boiling point value is estimated to be 531.8±30.0 °C at 760 torr (source: SciFinder, calculated using Advanced Chemistry Development ACD/Labs Software V11.02). Due to low stability of TMPTS at higher temperatures, the boiling point of TMPTS at 760 torr was never collected. During thermogravimetric analysis, trimethylolpropane trisorbate started decomposition at 354°C and had more than 90% weight loss before 580°C when temperature was ramped up at 10°C/min.

Cross-reference 3

Reason / purpose for cross-reference:

reference to same study

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

no guideline followed

Principles of method if other than guideline:

Saturated solutions of TMPTS in water were prepared; then the TMPTS in the solutions was quantitatively analyzed with UPLC.

GLP compliance:

no

Type of method:

other: UPLC was used for measuring water solubility

Water solubility:

3.6 µg/L

Conc. based on:

test mat.

Remarks on result:

other: no further information available, but standard conditions / room temperature assumed

Conclusions:

water solubility = 3.6 µg/L (insoluble; <0.1 mg/L)
The study (no GLP) was performed in accordance with national standard methods with acceptable restrictions on the substance to be registered itself, the test procedure is well documented and therefore reliability of Klimisch 2 has been assigned.

Executive summary:

The liquid chromatography was used for measuring water solubility in a non GLP study. Using the UPLC method, The water solubility of the test item was determined to be 3.6 µg/L at room temperature.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

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

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2,4-Hexadienoic acid, 1,1’-[2-ethyl-2-[[(1-oxo-2,4-hexadien-1-yl)oxy]methyl]-1,3-propanediyl] ester

EC Number:

950-112-7

Cas Number:

347377-00-8

Molecular formula:

C24H32O6

IUPAC Name:

2,4-Hexadienoic acid, 1,1’-[2-ethyl-2-[[(1-oxo-2,4-hexadien-1-yl)oxy]methyl]-1,3-propanediyl] ester

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

5.14

Remarks on result:

other: no further information available, but standard conditions / room temperature assumed

Applicant's summary and conclusion

Conclusions:

The logPow of the test material has been determined to be 5.14. The study was performed similar to OECD 117 (no GLP) on the substance to be registered itself, the test procedure is well documented and therefore reliability of Klimisch 2 has been assigned.

Executive summary:

The partition coefficient of the test item was determined in a non GLP study similar to OECD 117. Using the HPLC method, The log Pow of the test item was determined to be 5.14.