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

Melting point / freezing point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

melting point/freezing 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, but not (completely) 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 based on T.E.S.T version v4.1, consensus method

GLP compliance:

no

Type of method:

other: QSAR

Key result

Melting / freezing pt.:

31.63 °C

Atm. press.:

ca. 1 013 hPa

It is assumed that the melting point data in the training set are generally at ambient pressure, ca. 1013 hPa.

Individual predictions:

Method	Predicted value [°C]
Hierarchical clustering	-46.50
Group contribution	58.39
FDA	47.30
Nearest neighbor	67.33

Predictions for the test chemical and for the most similar chemicals in the external test set:

Test set chemicals	Mean absolute error in °C
Entire set	30.21
Similarity coefficient ≥ 0.5	36.38

If similar test chemicals were predicted well relative to the entire test set, one has greater confidence in a predicted value. Here 36.38 is greater than 30.21. The substance is possibly outside of the applicability domain.

 

Reference 2

Endpoint:

melting point/freezing 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Validated QSAR model. The substance is possibly outside of the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on T.E.S.T version v4.1, consensus method

GLP compliance:

no

Type of method:

other: QSAR

Melting / freezing pt.:

-10.81 °C

Atm. press.:

ca. 1 013 hPa

It is assumed that the melting point data in the training set are generally at ambient pressure, ca. 1013 hPa.

Individual predictions:

Method	Predicted value [°C]
Hierarchical clustering	-63.63
Group contribution	26.25
FDA	37.47
Nearest neighbor	-43.33

Predictions for the test chemical and for the most similar chemicals in the external test set:

Test set chemicals	Mean absolute error in °C
Entire set	30.21
Similarity coefficient ≥ 0.5	34.26

If similar test chemicals were predicted well relative to the entire test set, one has greater confidence in a predicted value. Here 34.26 is greater than 30.21. The substance is possibly outside of the applicability domain.

Reference 3

Endpoint:

melting point/freezing 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 based on T.E.S.T version v4.1, consensus method

GLP compliance:

no

Type of method:

other: QSAR

Key result

Melting / freezing pt.:

75.19 °C

Atm. press.:

ca. 1 013 hPa

It is assumed that the melting point data in the training set are generally at ambient pressure, ca. 1013 hPa.

Individual predictions:

Method	Predicted value [°C]
Hierarchical clustering	136.33
Group contribution	0.54
FDA	110.07
Nearest neighbor	53.83

Predictions for the test chemical and for the most similar chemicals in the external test set:

Test set chemicals	Mean absolute error in °C
Entire set	30.21
Similarity coefficient ≥ 0.5	45.48

If similar test chemicals were predicted well relative to the entire test set, one has greater confidence in a predicted value. Here 45.48 is greater than 30.21. The substance is possibly outside of the applicability domain.

Reference 4

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:

other: Guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

GLP compliance:

yes (incl. QA statement)

Remarks:

THE DEPARTMENT OF HEALTH OF THE GOVERNMENT OF THE UNiTED KINGDOM, GOOD LABORATORY PRACTICE, STATEMENT OF COMPLIANCE IN ACCORDANCE WITH DIRECTIVE 88/320 EEC, SafePharm Laboratories Ltd. Analytical Chemistry, P 0 Box No 45, Derby DE1 2BT

Type of method:

method to determine freezing temperature

Key result

Melting / freezing pt.:

<= -20 °C

Atm. press.:

ca. 1 013 hPa

Results

Cooling data for Determination 1

 

Time (seconds)	Temperature (K)	Time (seconds)	Temperature (K)
0	294	1080	270
30	293	1110	270
60	292	1140	269
90	291	1170	269
120	290	1200	268
150	289	1230	268
180	288	1260	267
210	287	1290	267
240	286	1320	266
270	285	1350	266
300	285	1380	265
330	284	1410	265
360	284	1440	264
390	283	1470	264
420	282	1500	263
450	281	1530	263
480	280	1560	262
510	279	1590	262
540	279	1620	261
570	279	1650	261
600	279	1680	260
630	278	1710	260
660	278	1740	259
690	277	1770	259
720	277	1800	258
750	276	1830	258
780	276	1860	257
810	275	1890	257
840	275	1920	256
870	274	1950	256
900	274	1980	255
930	273	2010	255
960	273	2040	254
990	272	2070	254
1020	272	2100	253
1050	271	2130	253

Result: No evidence of solidification or freezing of the test material was observed down to a temperature of 253 ± 0.5 K. 

Cooling data for determination 2

 

Time (seconds)	Temperature (K)	Time (seconds)	Temperature (K)
0	293	1080	270
30	293	1110	270
60	291	1140	269
90	291	1170	269
120	290	1200	269
150	288	1230	268
180	288	1260	268
210	287	1290	267
240	286	1320	267
270	285	1350	266
300	284	1380	266
330	284	1410	265
360	283	1440	265
390	283	1470	264
420	282	1500	264
450	281	1530	263
480	281	1560	263
510	280	1590	262
540	280	1620	262
570	279	1650	261
600	279	1680	261
630	278	1710	260
660	278	1740	260
690	277	1770	259
720	277	1800	259
750	276	1830	258
780	276	1860	258
810	275	1890	258
840	275	1920	257
870	275	1950	257
900	274	1980	256
930	274	2010	256
960	273	2040	256
990	273	2070	255
1020	272	2100	255
1050	272	2130	254
1080	271	2280	254
1110	271	2310	254
1140	271	2340	253
1170	270	2370	253

 

Result: No evidence of solidification or freezing of the test material was observed down to a temperature of 253 ± 0.5 K.

Overall Result: Less than 253 ± 0.5 K.

Note: Pressure assumed to be normal, ca. 1013 hPa, although not stated in the report.

Reference 5

Endpoint:

melting point/freezing point

Type of information:

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

Remarks:

7 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

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Key result

Melting / freezing pt.:

-80.5 °C

Remarks on result:

other: Hatcol 3331

Key result

Melting / freezing pt.:

-80.5 °C

Remarks on result:

other: Hatcol 3344

Key result

Melting / freezing pt.:

-80.5 °C

Remarks on result:

other: Hatcol 5236

Key result

Melting / freezing pt.:

-10.81 °C

Remarks on result:

other: C5FA tetraester

Key result

Melting / freezing pt.:

31.63 °C

Remarks on result:

other: C10FA tetraester

Key result

Melting / freezing pt.:

-20 °C

Remarks on result:

other: key, RA-A PE/TMP tetra/tri C5, i-C5, C7, C8, i-C9, C10 ester,

Key result

Melting / freezing pt.:

75.19 °C

Remarks on result:

other: 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 melting/freezing point. The freezing point for the substance based on the mean of the information available is deemed to be -23.64°C.

Reference 6

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

30 September 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 102 (Melting point / Melting Range)

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

GLP compliance:

yes

Type of method:

method to determine freezing temperature

Key result

Melting / freezing pt.:

< -80.5 °C

Decomposition:

no

Sublimation:

no

Remarks on result:

other: Atm. pressure not specified in the study report

Table 1. Observations during preliminary test

Temperature°C (K)	Visual observations after1 hour storage	Test tube turned up side down	Visual observations after 2 hours storage
5.5 (278.65)	Clear colourless liquid	No	Clear colourless liquid
-19.7 (253.45)	Clear colourless slightly viscous liquid	No	Clear colourless slightly viscous liquid.
-80.5 (192.65)	Clear colourless extreme viscous liquid	Yes	Clear colourless extreme viscous liquid. The top layer of the test substance flowed downwards.

During the preliminary test it was found that Hatcol 3331 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 3331 increased, without showing a clear phase transition of the liquid into the solid state.

Conclusions:

In conclusion, the freezing point of Hatcol3331 is < -80.5°C (< 192.65 K).

Executive summary:

The determination of the freezing temperature of Hatcol 3331 was based on EEC-Directive 92/69 EEC, A.1 "Melting/Freezing temperature (1992) and on OECD Guideline no. 102 "MeltingPoint/Melting Range" (1981).

 

During the preliminary test it was found that Hatcol 3331 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 3331 increased, without showing a clear phase transition of the liquid into the solid state.

 

In conclusion, the freezing point of Hatcol 3331 is <-80.5°C (< 192.65 K).

Reference 7

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

30 September 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 102 (Melting point / Melting Range)

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

GLP compliance:

yes

Type of method:

method to determine freezing temperature

Key result

Melting / freezing pt.:

< -80.5 °C

Remarks on result:

other: Atm. pressure, Decomposition and Sublimation not specified in the study report.

Preliminary test:

Table 1. Observation during preliminary test

Temperature°C (K)	Visual observations after 1 hour storage	Test tube turned upside down	Visual observation after 2 hours storage
5.5 (278.65)	Clear colourless liquid	No	Clear colourless liquid
-19.7 (253.45)	Clear colourless liquid	No	Clear colourless liquid
-80.5 (192.65)	Clear colourless viscous liquid	Yes	Clear colourless viscous liquid. The test substance flowed downwards

During the preliminary test it was found that Hatcol 3344 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 3344 increased, without showing a clear phase transition of the liquid into the solid state.

Conclusions:

In conclusion, the freezing point of Hatcol 3344 is < -80.5°C (< 192.65 K).

Executive summary:

The determination of the freezing temperature of Hatcol 3344 was based on EEC-Directive 92/69 EEC, A.1 "Melting/Freezing temperature” (1992) and on OECD Guideline no. 102 "Melting Point/Melting Range" (1981).

During the preliminary test it was found that Hatcol 3344 has nodefined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 3344 increased, without showing a clear phase transition of the liquid into the solid state.

In conclusion, the freezing point of Hatcol 3344 is < -80.5°C (< 192.65 K).

Reference 8

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

30 September 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 102 (Melting point / Melting Range)

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

GLP compliance:

yes

Type of method:

method to determine freezing temperature

Key result

Melting / freezing pt.:

< 80.5 °C

Decomposition:

no

Remarks on result:

other: Atm. pressure and Sublimation not specified in the study report.

Preliminary test:

Table 1. Observations during preliminary test

Temperature°C (K)	Visual observations after 1 hour storage	Test tube turned up side down	Visual observations after 2 hours storage
5.5 (278.65)	Clear light yellow liquid	No	Clear light yellow liquid
-19.7 (253.45)	Clear light yellow liquid	No	Clear light yellow liquid
-80.5 (192.65)	Clear light yellow viscous liquid	Yes	Clear light yellow viscous liquid. The test substance flowed downwards.

 

During the preliminary test it was found that Hatcol 5236 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 5236 increased, without showing a clear phase transition of the liquid into the solid state.

Conclusions:

In conclusion, the freezing point of Hatcol 5236 is < -80.5°C (< 192.65 K).

Executive summary:

The determination of the freezing temperature of Hatcol 5236 was based on EEC-Directive92/69 EEC, A.1"Meltng/Freezing temperature (1992) and on OECO Guideline no.102 "Melting Point/Melting Range" (1981).

During the preliminary test it was found that Hatcol 5236 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 5236 increased, without showing a clear phase transition of the liquid into the solid state.

In conclusion, thefreezing point of Hatcol 5236 is < -80.5°C (< 192.65 K).

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 substition of functional groups is not considered to effect the proposed read across for the endpoint of melting/freezing point. The freezing point for the substance based on the mean of the information available is deemed to be -23.64°C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

-23.64 °C

Additional information

HATCOL 5236:

During the preliminary test it was found that Hatcol 5236 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 5236 increased, without showing a clear phase transition of the liquid into the solid state. In conclusion, the freezing point of Hatcol 5236 is < -80.5°C (< 192.65 K).

HATCOL 3344:

During the preliminary test it was found that Hatcol 3344 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 3344 increased, without showing a clear phase transition of the liquid into the solid state. In conclusion, the freezing point of Hatcol 3344 is < -80.5°C (< 192.65 K).

HATCOL 331:

During the preliminary test it was found that Hatcol 3331 has no defined freezing point or freezing range. With decrease of temperature, the viscosity of Hatcol 3331 increased, without showing a clear phase transition of the liquid into the solid state.  In conclusion, the freezing point of Hatcol 3331 is <-80.5°C (< 192.65 K).

The measured melting point data from a similar substance, PE/TMP tetra/tri C5, i-C5, C7, C8, i-C9, C10 ester (< -20 °C at 1013 hPa), can be regarded as the most reliable data and should be considered to be a close estimate to the melting point of the substance fatty acids, n-pentanoic, n-heptanoic, n-octanoic, n-decanoic and 3,5,5-trimethylhexanoic, tetraesters with pentaerythritol (EC451-190-0). The data was

determined using the freezing temperature method according to EU Method A.1.

The melting 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 T.E.S.T v4.1, consensus method, for the two exemplary components covering both ends of the substance specification, n-C5 tetra (-10.81 °C) and C10 tetra (31.63 °C) and the component i-C9 tetra (75.19 °C). The predicted data is considered to be ambiguous since the three substances possibly fall outside of the model applicability domain. The lowest value (-10.81 °C) is considered to be the most relevant value and supports the low melting point for the similar substance PE/TMP mixed ester with iC5, iC9, nC7, nC10.