D-Glucose, reaction products with alcohols C16-18 (even numbered)

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Qualifier:

no guideline required

Principles of method if other than guideline:

- Software tool(s) used including version: ACD PERCEPTA, Release 14.0.0 (Build 2726, Nov 2014)

GLP compliance:

no

Test no.:

#1

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for glucose

Key result

Test no.:

#2

Temp.:

20 °C

Vapour pressure:

0.004 Pa

Remarks on result:

other: Vapour pressure calculated for cetyl alcohol

Key result

Test no.:

#3

Temp.:

20 °C

Vapour pressure:

0.001 Pa

Remarks on result:

other: Vapour pressure calculated for stearyl alcohol

Key result

Test no.:

#4

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for C16-alkyl monoglucosid

Key result

Test no.:

#5

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for C18-alkyl monoglucosid

Key result

Test no.:

#6

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for C16-alkyl diglucosid

Key result

Test no.:

#6

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for C18-alkyl diglucosid

Key result

Test no.:

#7

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for C16-alkyl triglucosid

Key result

Test no.:

#8

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Vapour pressure calculated for C18-alkyl triglucosid

Calculated vapour pressures for individual constituents:

Constituent	CAS-No.	Vapour pressure estimated, Pa	Value from literature
Glucose	50-99-7	9.3E-7	0.0026 Pa^[3]
Cetyl alcohol	36653-82-4	0.00 352	6E-6 mmHg (25 °C)^[1]
Stearyl alcohol	112-92 -5	0.000586	0.133kPa (1mmHg) at 150.3 °C^[2]
C16-alkyl monoglucoside	54549-27-8	1.0E-12
C18-alkyl monoglucoside	27836-65-3	1.0E-13
C16-alkyl diglucoside	-	0
C18-alkyl diglucoside	-	0
C16-alkyl triglucoside	-	0
C18-alkyl triglucoside	-	0

[1]Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

[2] OECD SIDS, 1-Octadecanol, UNEP Publications

[3] V. Oja, E. M. Suuberg, J. Chem. Eng. Data 1999, 44, 26-29

Glucose, literature value of 0.0026 Pa apears to be implausible for the totally dry substance that decomposes at 146 °C: for the high intermolecular interaction forces a much lower vapour pressure can be expected.

Conclusions:

The calculated vapour pressure relating to the C16-alkyl and C18-alkyl monoglucoside amounts to 1.0E-12 Pa and 1.0E-13 Pa, respectively. The vapour pressure calculated for the C16-alkyl and C18-alkyl di and triglucosiedes amount to 0 Pa. The highest vapour pressure is expected for the minor constituents cetyl alcohol (0.56%) 0.0032Pa at 20°C and stearyl alcohol (0.64%) 0.000586 Pa at 20°C.

Executive summary:

The test substance is composed of a number of components. It is therefore not appropriate to determine the vapour pressure by experimental methods. Instead, the vapour pressure was determined for individual reaction products of D-glucose and C16/C18 alkylalcohols by using a calculation method provided by the software ACD PERCEPTA. The calculated vapour pressure at 20 °C relating to the C16-alkyl and C18-alkyl monoglucoside amounts to 1.0E-12 Pa and 1.0E-13 Pa, respectively. The vapour pressure at 20 °C calculated for the C16-alkyl and C18-alkyl di and triglucosiedes amount to 0 Pa.

The highest vapour pressure is expected for the minor constituents cetyl alcohol (0.56%) 0.0032Pa at 20°C and stearyl alcohol (0.64%) 0.000586 Pa at 20°C.

Reference 2

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Qualifier:

no guideline required

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite-MPBPVP; version v1.43 (September 2010)
- Model(s) used: Modified Grain Method

GLP compliance:

no

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for D-Glucose

Test no.:

#2

Temp.:

25

Vapour pressure:

0.001 Pa

Remarks on result:

other: Calcualted value for 1-hexadecanol

Test no.:

#3

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for 1-octadecanol

Key result

Test no.:

#4

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: C16-alkyl monoglucoside

Key result

Test no.:

#5

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for C18-alkyl monoglucoside

Key result

Test no.:

#6

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for C16-alkyl diglucosid

Key result

Test no.:

#7

Temp.:

25 °C

Vapour pressure:

0 Pa

Key result

Test no.:

#8

Temp.:

25 °C

Vapour pressure:

0 Pa

Test no.:

#9

Temp.:

25 °C

Vapour pressure:

0 Pa

Calculated vapour pressure values

Constituent	CAS-No.	Vapour pressure calculated^[4]@ 25 °C, [Pa]	Value from literature
Glucose	50-99-7	1.78E-5	0.0026 Pa^[3]
Cetyl alcohol	36653-82-4	1.19E-3	6E-6 mmHg (25 °C)^[1]
Stearyl alcohol	112-92-5	2.44E-4	0.133kPa (1mmHg) at 150.3 °C^[2]
C16-alkyl monoglucoside	54549-27-8	8.39E-13
C18-alkyl monoglucoside	27836-65-3	1.02E-13
C16-alkyl diglucoside	-	3.89E-21
C18-alkyl diglucoside	-	4.27E-22
C16-alkyl triglucoside	-	7.07E-29
C18-alkyl triglucoside	-	9.95E-30

[1]Daubert, T.E., R.P. Danner.Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

[2] OECD SIDS, 1-Octadecanol, UNEP Publications

[3] V. Oja, E. M. Suuberg, J. Chem. Eng.Data 1999, 44, 26-29

[4]ModifiedGrain Method

Conclusions:

The calculated vapour pressures @ 25 °C relating to the alkyl glucosides amount to the following values:
C16-alkyl monoglucoside: 8.39E-13 Pa
C18-alkyl monoglucoside: 1.02E-13 Pa
C16-alkyl diglucoside: 3.89E-21 Pa
C18-alkyl diglucoside: 4.27E-22 Pa
C16-alkyl triglucoside: 7.07E-29 Pa
C18-alkyl triglucoside: 9.95E-30 Pa
The highest vapour pressure is expected for the minor constituents cetyl alcohol (0.56%) 0.00119 Pa at 25°C and stearyl alcohol (0.64%) 0.000244 Pa at 20°C.

Executive summary:

The test substance is composed of a number of components. It is therefore not appropriate to determine the vapour pressure by experimental methods. Instead, the vapour pressure was determined for individual reaction products of D-glucose and C16/C18 alkylalcohols by using a calculation method provided by the software EPI Suite_MPBPVP. The calculated vapour pressures @ 25 °C relating to the alkyl glucosides amount to the following values:

C16 -alkyl monoglucoside: 8.39E-13 Pa

C18 -alkyl monoglucoside: 1.02E-13 Pa

C16 -alkyl diglucoside: 3.89E-21 Pa

C18 -alkyl diglucoside: 4.27E-22 Pa

C16 -alkyl triglucoside: 7.07E-29 Pa

C18-alkyl triglucoside: 9.95E-30 Pa

The highest vapour pressure is expected for the minor constituents cetyl alcohol (0.56%) 0.00119 Pa at 25°C and stearyl alcohol (0.64%) 0.000244 Pa at 20°C.

Description of key information

In a weight of evidence approach, vapour pressure for the single components of the substance werde calculated with ACD and EPI MPBVP. Results for both methods are similar. In a worst case approach, the slightly higher values from the ACD-QSAR are choosen:

The calculated vapour pressure relating to the C16-alkyl and C18-alkyl monoglucoside amounts to 1.0E-12 Pa and 1.0E-13 Pa, respectively. The vapour pressure calculated for the C16-alkyl and C18-alkyl di and triglucosides amount to 0 Pa. The highest vapour pressure is expected for the minor constituents cetyl alcohol (0.56%) 0.0032Pa at 20°C and stearyl alcohol (0.64%) 0.000586 Pa at 20°C.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

20 °C