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

Density

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

density, other

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

Type:

density

Density:

0.97 g/cm³

Temp.:

20 °C

Remarks on result:

other: Hatcol 3331

Key result

Type:

density

Density:

0.99 g/cm³

Temp.:

20 °C

Remarks on result:

other: Hatcol 3344

Key result

Type:

density

Density:

0.99 g/cm³

Temp.:

20 °C

Remarks on result:

other: Hatcol 5236

Key result

Type:

density

Density:

1.06 g/cm³

Temp.:

20 °C

Remarks on result:

other: C5FA tetraester

Key result

Type:

density

Density:

0.97 g/cm³

Temp.:

20 °C

Remarks on result:

other: C10FA tetraester

Key result

Type:

density

Density:

0.99 g/cm³

Temp.:

20 °C

Remarks on result:

other: C9iso FA tetraester

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 substitution of functional groups is not considered to effect the proposed read across for the endpoint of density. The density for the substance based on the mean of the information available is deemed to be 0.995°C.

Reference 2

Endpoint:

density

Remarks:

density

Type of information:

experimental study

Adequacy of study:

key study

Study period:

10 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 109 (Density of Liquids and Solids)

Qualifier:

according to guideline

Guideline:

EU Method A.3 (Relative Density)

GLP compliance:

yes

Type of method:

pycnometer method

Key result

Type:

density

Density:

0.97 g/cm³

Temp.:

20 °C

Table 1 Determinations of the density of Hatcol 3331

Measurement	Temperature of measurement [°C]	Density [g/cm^3]
1	20.0	0.968
2	20.0	0.968
Mean:		0.968

 

Conclusions:

In conclusion, the density of Hatcol 3331 is 0.97 g/cm3 (0.97E+03 kg/m3)
The D204 is 0.97.

Executive summary:

The determination of the density (liquid) was based on the EEC-Directive 92/69 EEC, A.3"Relative density" (1992) and on the OECD Guideline no. 109 "Density of liquids and solids"(1995).

The density ofthe liquid test substance Hatcol 3331 is 0:97 g/cm³(0.97*103 kg/m³)

A glass pycnometer with a nominal volume of 10 ml was used.

Temperature of measurement was 20.0 ± 0.5°C.

The D²⁰₄is 0.97.

Reference 3

Endpoint:

density

Remarks:

density

Type of information:

experimental study

Adequacy of study:

key study

Study period:

10 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 109 (Density of Liquids and Solids)

Qualifier:

according to guideline

Guideline:

EU Method A.3 (Relative Density)

GLP compliance:

yes

Type of method:

pycnometer method

Key result

Type:

density

Density:

0.99 g/cm³

Temp.:

20 °C

Table 1 Determinations of the density of Hatcol 3344

Measurement	Temperature of measurement [°C]	Density [g/cm^3]
1	20.0	0.992
2	20.0	0.993
Mean:		0.992

 

APPENDIX

Individual measurements
	Experiment 1	Experiment 2
PYCNOMETER EMPTY (A)	25.9022 g	25.9022 g
TEMP. MILLI-Q WATER	20.0°C	20.0°C
PYCNOMETER + MILLI-Q WATER (B)	35.6743 g	35.6691 g
TEMP. TEST SUBSTANCE	20.0°C	20.0°C
PYCNOMETER + TEST SUBSTANCE (C)	35.6089 g	35.6177 g

 

Calculations

1. SMW (resulting from the test temperature) = 0.9982 g/cm³

 

2. Volume pycnometer = D = (B – A) / SMW

Exp. 1: D = 9.7897 cm³

Exp. 2: D = 9.7845 cm³

Mean D = 9.781 cm³

 

3. Density test substance = (C – A_mean) / D_mean

Exp. 1: density = 0.992 g/cm³

Exp. 2: density = 0.993 g/cm³

Mean density = 0.99 g/cm³

Conclusions:

In conclusion, the density of Hatcol 3344 is 0.99 g/cm3 (0.99*103 kg/m3).

Executive summary:

The determination of the density (liquid) was based on the EEC-Directive 92/69 EEC, A.3"Relative density” (1992) and on the OECD Guideline no. 109 "Density ofliquids and solids"(1995).

The density of the liquid test substance Hatcol 3344 is 0.99 g/cm³(0.99*10³kg/m³).

A glass pycnometer with a nominal volume of 10 ml was use.

Temperature of measurement was 20.0 ± 0.5°C.

The D₄²⁰is 0.99.

Reference 4

Endpoint:

density

Remarks:

density

Type of information:

experimental study

Adequacy of study:

key study

Study period:

10 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 109 (Density of Liquids and Solids)

Qualifier:

according to guideline

Guideline:

EU Method A.3 (Relative Density)

GLP compliance:

yes

Type of method:

pycnometer method

Key result

Type:

density

Density:

0.99 g/cm³

Temp.:

20 °C

Table 1 Determinations of the density of Hatcol 5236

Measurement	Temperature of measurement [°C]	Density [g/cm^3]
1	20.0	0.993
2	20.0	0.993
Mean:		0.993

 

Conclusions:

In conclusion, the density of Hatcol 5236 is 0.99 g/cm3 (0.99*103 kg/m3)
The D420 is 0.99.

Executive summary:

The determination of the density (liquid) was base on the EEC-Directive 92/69 EEC, A.3 “Relative density" (1992) and on the OECD Guideline no. 109 "Density of liquids and solids” (1995).

The density of the liquid test substance Hatcol 5236 is 0.99 g/cm³(0.99*10³kg/m³).

A glass pycnometer with a nominal volume of 10 ml was used.

Temperature of measurement was 20.0 ± 0.5°C

The D₄²⁰ is 0.99.

Reference 5

Endpoint:

density

Remarks:

density

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 density.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Type:

density

Density:

0.97 g/cm³

Temp.:

20 °C

For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 6

Endpoint:

density

Remarks:

density

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 density.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Type:

density

Density:

1.06 g/cm³

Temp.:

20 °C

For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 7

Endpoint:

density

Remarks:

density

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 density.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Type:

density

Density:

0.99 g/cm³

Temp.:

20 °C

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 density. The  density for the substance based on the mean of the information available is deemed to be 0.995°C.

Key value for chemical safety assessment

Relative density at 20C:

0.98

Additional information

HATCOL 5236:

The density of the liquid test substance Hatcol 5236 is 0.99 g/cm³(0.99*10³kg/m³). A glass pycnometer with a nominal volume of 10 ml was used. Temperature of measurement was 20.0 ± 0.5°C. The D₄²⁰ is 0.99.

HATCOL 3344

The density of the liquid test substance Hatcol 3344 is 0.99 g/cm³(0.99*10³kg/m³). A glass pycnometer with a nominal volume of 10 ml was used. Temperature of measurement was 20.0 ± 0.5°C. The D₄²⁰ is 0.99.

HATCOL 3331:

The density of the liquid test substance Hatcol 3331 is 0.97 g/cm³(0.97*103 kg/m³) A glass pycnometer with a nominal volume of 10 ml was used. Temperature of measurement was 20.0 ± 0.5°C. The D²⁰₄ is 0.97.

QSAR calculation:

Additionally, the density 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 (1.06 g/cm³ at 20 °C), n-C10 tetra (0.97 g/cm³ at 20 °C) and the component i-C9 tetra (0.99 g/cm³ at 20 °C).