Fatty acids, C6-12, mixed tetraesters with heptanoic acid, pentaerythritol, 3,5,5-trimethylhexanoic acid and valeric acid

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Remarks:

6 substances available for read across

Adequacy of study:

weight of evidence

Justification for type of information:

see the attached justification in section 13 for the full details.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Key result

Atm. press.:

101.325 kPa

Decomposition:

yes

Decomp. temp.:

>= 300 - <= 400 °C

Remarks on result:

other: No boiling point observed

Remarks:

Hatcol 3331

Key result

Atm. press.:

101.325 kPa

Decomposition:

yes

Decomp. temp.:

>= 175 - <= 360 °C

Remarks on result:

other: Boiling point not observed

Remarks:

Hatcol 3344

Key result

Atm. press.:

101.325 kPa

Decomp. temp.:

>= 375 - <= 400 °C

Remarks on result:

other: No boiling point observed

Remarks:

Hatcol 5236

Key result

Boiling pt.:

502.8 °C

Atm. press.:

1 013.25 hPa

Remarks on result:

other:

Remarks:

C5FA tetraester

Key result

Boiling pt.:

602.2 °C

Atm. press.:

1 013.25 hPa

Remarks on result:

other:

Remarks:

C10FA tetraester

Key result

Boiling pt.:

578.8 °C

Atm. press.:

1 013.25 hPa

Remarks on result:

other:

Remarks:

C9iso FA tetraester component

Conclusions:

The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substition of functional groups is not considered to effect the proposed read across for the endpoint of boiling point. The boiling point for the substance based on the mean of the information available is deemed to be 473.96°C.

Reference 2

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

28 October 2002

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling point/boiling range)

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

GLP compliance:

yes

Type of method:

differential scanning calorimetry

Key result

Atm. press.:

101.325 kPa

Decomposition:

yes

Decomp. temp.:

>= 300 - <= 400 °C

Remarks on result:

other: Boiling of the test substance was not observed

The DSC-curve that was recorded during the first experiment (25°C - 400°C) showed no endothermic effect that can be ascribed to boiling. Only some small effects were observed that probably are combinations of endothermic effects which are possibly caused by evaporation of small amounts of test substance (possibly volatile impurities) and small exothermic effects which are probably caused by reaction or decomposition of the test substance. After the experiment the sample had a slightly yellow colour (the test substance was originally colourless). The sample had lost 8% of its mass during the experiment.

The DSC-curve that was recordedduring the second experiment (25°C - 200°C) showed no endothermic effect that can be ascribed to boiling was observed. Possibly a very small endothermic effect started at about 117°C. This effect may be caused by evaporation of a small amount of volatile impurities. Above about 175°C the effect changed to slightly exothermic. The exothermic effect may be caused by reaction or decomposition. However, the appearance of the sample had not changed during the experiment. No significant mass change was observed.

The DSC-curve that was recorded during the third experiment (25°C - 300°C) showed no endothermic effect that can be ascribed to boiling was observed. Possibly a very small endothermic effect started at about 118°C. This effect may be caused by evaporation of a smallamount ofvolatile impurities. Above about 176°C this effect changed to a slightly exothermic effect. The small exothermic effect may be caused by reaction or decomposition. The appearance of the sample had not changed during the experiment. The sample had lost 1 % of its mass.

The DSC-curve that was recorded during the fourth experiment (25°C - 400°C) highlighted that the characteristics of the recorded curve are equal to those of the previously measured curves. After the experiment the sample had a slightly yellow colour. The sample had lost 11 % of its mass during the experiment.

Conclusions:

Boiling of the test substance was not observed.

Executive summary:

The study procedure used for the determination of the boiling temperature of HATCOL 3331 was based on the following guidelines: European Economic Community (EEC), EEC-Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.2 "Boiling temperature", EEC Publication No. L383, December 1992. Organization for Economic Co-operation and Development (OECD), OECD guidelines for testing of Chemicals, guideline no. 103: "Boiling point", July 27, 1995.

 

Both the test substance and an inert reference were heated in a differential scanning calorimeter (DSC). The difference between the heal flow to the sample and the heat flow to the reference was recorded. Four experiments were performed. The results of all experiments were combined for the conclusion.

 

Boiling of the test substance was not observed. Only some small heat effects were observed, which probably indicate a combination of small endothermic (above about 117°C, 390 K; possibly caused by evaporation of small amounts of volatile impurities) and exothermic (aboveabout 175°C, 448 K; possibly caused by reactionor decomposition of the test substance) effects. Visual indication for reaction or decomposition, i.e. change of the colour of the test substance, was observed on heating the test substance up to 400°C (673 K), but was not observed on heating up to 300°C (573 K).

Reference 3

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

01 November 2002

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling point/boiling range)

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

GLP compliance:

yes

Type of method:

differential scanning calorimetry

Key result

Atm. press.:

101.325 kPa

Decomposition:

yes

Decomp. temp.:

175 - 360 °C

Remarks on result:

other: Boiling of the test substance was not observed.

Experiments:

The DSC-curve recorded during the first experiment (25°C - 395°C) showed an exothermic effect at temperatures above about 180°C. A larger exothermic effect was observed above 360°C. The exothermic effects are probably caused by reaction or decomposition of the test substance. After the experiment the sample had a light yellow colour (the test substance was originally colourless). The change of the colour also indicates that the sample had reacted or decomposed. The sample had lost 8% of its mass.

The DSC-curve that was recorded during the second experiment (25°C - 300°C) showed no endothermic effect that can be ascribed to boiling was observed. Above about 177°C an exothermic effect was observed, which is probably caused by reaction or decomposition.However, the visual appearance of the test substance had not changed during the experiment.The sample had lost 1 % of its mass.

The DSC-curve that was recorded during the third experiment (25°C - 395°C) showed no endothermic effect that can be ascribed to boiling was observed. Above about 178°C an exothermic effect was observed. A larger exothermic effect was observed above about 360°C. The exothermic effects are probably caused by reaction or decomposition. After the experiment the sample had a light yellow colour (the test substance was originally colourless). The change of the colour also indicates that the sample had reacted or decomposed. The sample had lost 6% of its mass.

Conclusions:

Boiling of the test substance was not observed. Reaction or decomposition of the test substance was observed above 360°C (633 K). There is some indication that reaction or decomposition started already at approximately 175°C (448 K).

Executive summary:

The study procedure used for the determination of the boiling temperature of HATCOL 334 was based on the following guidelines: European Economic Community (EEC), EEC-Directive 92169 EEC, Part A, Methods for the determination of physico-chemical properties, A.2 "Boiling temperature", EEC Publication No. L3B3, December 1992. Organization for Economic Co-operation and Development (OECD), OECD guidelines fortesting of Chemicals, guideline no.103: “Boiling point” July 27,1995.

Experiments: Both the test substance and an inert reference were heated in a differential scanningcalorimeter (DSC). The difference between the heat flow to the sample and the heat flow to thereference was recorded. Three experiments were performed. The results of all experimentswere combined for the conclusion.

Conclusion: Boiling of the test substance was not observed. Reaction or decomposition of the test substance was observed above 360°C (633 K). There is some indication that reaction or decomposition started already at approximately 175°C (448 K).

Reference 4

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

31 October 2002

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OEDC & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling point/boiling range)

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

GLP compliance:

yes

Type of method:

differential scanning calorimetry

Key result

Atm. press.:

101.325 kPa

Decomp. temp.:

>= 375 - <= 400 °C

Remarks on result:

other: Boilng of the test substance was not observed.

Experiments: The DSC curve recorded during the first experiment (25°C - 232°C) showed an exothermic effect at temperatures above about 180°C. This effect is possibly caused by reaction or decomposition of the test substance. However, after the experiment the visual appearance of the sample was unchanged (the test substance was originally colourless). No significant mass loss was observed.

The DSC curve recorded during the second experiment (25°C - 400°C) showed no endothermic effect that can be ascribed to boiling. Possibly a very small endothermic effect started at about 125°C. This effect may be caused by evaporation of a small amount of volatile impurities. Above about 182°C the effect changed to slightly exothermic. The exothermic effect may be caused by reaction of decomposition. Above 350°C a larger exothermic effect was observed. This effect is probably caused by reaction of decomposition of the test substance. After the experiment the sample had a light yellow colour (original: colourless), which also indicates that the sample had reacted or decomposed. The sample had lost 8% of its mass.

The DSC-curve that was recorded during the third experiment (25°C - 375°C) showed no endothermic effect than can be ascribed to boiling. Possibly a very small endothermic effect started at about 125°C. This effect may be caused by evaporation of a small amount of volatile impurities. Above about 185°C the effect changed to slightly exothermic. The exothermic effect may be caused by reaction or decomposition. Above 350°C a larger exothermic effect was observed. This effect is probably caused by reaction or decomposition of the test substance. However, contrary to the observation after the second experiment, now the appearance of the sample had not changed. The sample had lost 4% of its mass.

Conclusions:

Boiling of the test substance was not observed. Only some small heat effects were observed, which probably indicates a combination of small endothermic (about about 125°C, 398K; possibly caused by evaporation of small amounts of volatile impurities) and exothermic (above about 180°C, 453K; possibly caused by reaction or decomposition of the test substance) effects. A larger exothermic effect was observed above about 350°C - 355°C (623K – 628K). Visual indication for reaction or decomposition, i.e. change of the colour of the test substance, was observed on heating the test substance up to 400°C (673K), but was not observed on heating up to 375°C (648K).

Executive summary:

The study procedure used for the determination of the boiling temperature of HATCOL 5236 was based on the following guidelines:

European Economic Community (EEC), EEC-Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.2 “Boiling temperature”, EEC Publication No. L383, December 1992 and Organization for Economic Co-operation and Development )OECD), OECD guidelines for testing of Chemicals, guideline no. 103: “Boiling point”, July 27, 1995.

 

Both the test substance and an inert reference were heated in a differential scanning calorimeter (DSC). The difference between the heat flow to the sample and the heat flow to the reference was recorded. Three experiments were performed. The results of all experiments were combined for the conclusion.

 

Boiling of the test substance was not observed. Only some small heat effects were observed, which probably indicates a combination of small endothermic (about about 125°C, 398K; possibly caused by evaporation of small amounts of volatile impurities) and exothermic (above about 180°C, 453K; possibly caused by reaction or decomposition of the test substance) effects. A larger exothermic effect was observed above about 350°C - 355°C (623K – 628K). Visual indication for reaction or decomposition, i.e. change of the colour of the test substance, was observed on heating the test substance up to 400°C (673K), but was not observed on heating up to 375°C (648K). 

Reference 5

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of normal boiling point.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Boiling pt.:

602.2 °C

Atm. press.:

1 013.25 hPa

QSAR result; no information is given on decomposition and decomposition temperature. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 6

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of normal boiling point.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Boiling pt.:

502.8 °C

Atm. press.:

1 013.25 hPa

QSAR result; no information is given on decomposition and decomposition temperature. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 7

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of normal boiling point.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Boiling pt.:

578.8 °C

Atm. press.:

1 013.25 hPa

QSAR result; no information is given on decomposition and decomposition temperature. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of boiling point. The boiling point for the substance based on the mean of the information available is deemed to be 473.96°C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

473.96 °C

Additional information

HATCOL 5236:

A study was performed to determine the boiling temperature of HATCOL 5236. Both the test substance and an inert reference were heated in a differential scanning calorimeter (DSC). The difference between the heat flow to the sample and the heat flow to the reference was recorded. Three experiments were performed. The results of all experiments were combined for the conclusion. Boiling of the test substance was not observed. Only some small heat effects were observed, which probably indicates a combination of small endothermic (about about 125°C, 398K; possibly caused by evaporation of small amounts of volatile impurities) and exothermic (above about 180°C, 453K; possibly caused by reaction or decomposition of the test substance) effects. A larger exothermic effect was observed above about 350°C - 355°C (623K – 628K). Visual indication for reaction or decomposition, i.e. change of the colour of the test substance, was observed on heating the test substance up to 400°C (673K), but was not observed on heating up to 375°C (648K). 

HATCOL 3344:

A study was performed to determine the boiling temperature of HATCOL 3344. Experiments: Both the test substance and an inert reference were heated in a differential scanningcalorimeter (DSC). The difference between the heat flow to the sample and the heat flow to thereference was recorded. Three experiments were performed. The results of all experimentswere combined for the conclusion.

Conclusion: Boiling of the test substance was not observed. Reaction or decomposition of the test substance was observed above 360°C (633 K). There is some indication that reaction or decomposition started already at approximately 175°C (448 K).

HATCOL 3331:

Both the test substance and an inert reference were heated in a differential scanning calorimeter (DSC). The difference between the heal flow to the sample and the heat flow to the reference was recorded. Four experiments were performed. The results of all experiments were combined for the conclusion. Boiling of the test substance was not observed. Only some small heat effects were observed, which probably indicate a combination of small endothermic (above about 117°C, 390 K; possibly caused by evaporation of small amounts of volatile impurities) and exothermic (aboveabout 175°C, 448 K; possibly caused by reactionor decomposition of the test substance) effects. Visual indication for reaction or decomposition, i.e. change of the colour of the test substance, was observed on heating the test substance up to 400°C (673 K), but was not observed on heating up to 300°C (573 K).

QSAR calculation:

Additionally, the boiling point of the substance Pentaerythritol tetraesters of n-C5, n-C7, n-C8, i-C9 and n-C10 fatty acids (EC 451-190-0) was determined by QSAR calculation with SPARC (v4.6) for the two exemplary components covering both ends of the substance specification, n-C5 tetra (502.8 °C at 1013 hPa) and n-C10 tetra (602.2 °C at 1013 hPa) and the component i-C9 tetra (578.8 °C at 1013 hPa).