Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
September 20, 2022
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
Qualifier:
no guideline followed
Principles of method if other than guideline:
Due to the low volatility of carbohydrates, the experimental measurement of the vapor pressure is very complex.
Gas Chromatography (GC) is generally limited for their analysis and a previous derivatization process is mandatory to confer them the required volatility and stability. Some different sample pretreatments can be then needed, such as extraction and/or fractionation, clean-up, etc. These are usually done to isolate target carbohydrates from the sample matrix. Therefore, QSAR methods were selected for estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
GLP compliance:
no
Remarks:
QSAR
Type of method:
other: 2 QSAR models
Temp.:
25 °C
Vapour pressure:
0.019 Pa
Remarks on result:
other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
Key result
Temp.:
20 °C
Vapour pressure:
0.01 Pa
Remarks on result:
other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
Temp.:
50 °C
Vapour pressure:
0.316 Pa
Remarks on result:
other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)


The ARChem SPARC calculator uses a series of mathematical and computational
models described in detailed in S.H. Hilal et al. 2003 (4), and was used to calculate the
vapor pressure of (S)-1,3,4-trihydroxybutan-2-one at the same three temperatures, the results are as
follows:



Vapour pressure (20°C) =5.32 x10-5 Pa;
Vapour pressure (25°C) =1.04 x10-4 Pa;
Vapour pressure (50°C) =3.55x10-3 Pa;



The output of the ARChem SPARC calculator is presented in Annex lb.
Experimental methods for the determination of the vapour pressure outlined in the
DECO guideline 104 (5) cover vapour pressures in the range of 10-10 Pa to 105 Pa and
thus, could cover the predicted vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. However, due to the low
volatility of carbohydrates, the experimental measurement of the vapor pressure is very
complex. Gas Chromatography (GC) is generally limited for their analysis and a
previous derivatization process is mandatory to confer them the required volatility and
stability. Some different sample pretreatments can be then needed, such as extraction
and/or fractionation, clean-up, etc. These are usually done to isolate target
carbohydrates from the sample matrix. Therefore, QSAR methods were selected for
estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:



Vapour pressure (20°C) </= 1.04 x10-2 Pa ;
Vapour pressure (25°C) </= 1.94 x10-2 Pa ;
Vapour pressure (50°C) </= 3.16 x10-1 Pa ;

Conclusions:
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) Vapour pressure (25°C) Vapour pressure (50°C)
Executive summary:

Experimental methods for the determination of the vapour pressure outlined in the
DECO guideline 104 (5) cover vapour pressures in the range of 10-10 Pa to 105 Pa and
thus, could cover the predicted vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. However, due to the low
volatility of carbohydrates, the experimental measurement of the vapor pressure is very
complex. Gas Chromatography (GC) is generally limited for their analysis and a
previous derivatization process is mandatory to confer them the required volatility and
stability. Some different sample pretreatments can be then needed, such as extraction
and/or fractionation, clean-up, etc. These are usually done to isolate target
carbohydrates from the sample matrix. Therefore, QSAR methods were selected for
estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) </= 1.04 x10-2 Pa ;
Vapour pressure (25°C) </= 1.94 x10-2 Pa ;
Vapour pressure (50°C) </= 3.16 x10-1 Pa ;

Description of key information

Experimental methods for the determination of the vapour pressure outlined in the
DECO guideline 104 (5) cover vapour pressures in the range of 10-10 Pa to 105 Pa and
thus, could cover the predicted vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. However, due to the low
volatility of carbohydrates, the experimental measurement of the vapor pressure is very
complex. Gas Chromatography (GC) is generally limited for their analysis and a
previous derivatization process is mandatory to confer them the required volatility and
stability. Some different sample pretreatments can be then needed, such as extraction
and/or fractionation, clean-up, etc. These are usually done to isolate target
carbohydrates from the sample matrix. Therefore, QSAR methods were selected for
estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) </= 1.04 x10-2 Pa ;
Vapour pressure (25°C) </= 1.94 x10-2 Pa ;
Vapour pressure (50°C) </= 3.16 x10-1 Pa ;

Key value for chemical safety assessment

Vapour pressure:
0.01 Pa
at the temperature of:
20 °C

Additional information