2-ketogluconic acid, calcium salt

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

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:

The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite uses the Antoine method, the Modified Grain method and the Mackay method to calculate the vapour pressure. These QSAR methods are proposed for that purpose in the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 5.0, December 2016, when testing is not possible.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite uses the Antoine method, the Modified Grain method and the Mackay method to calculate the vapour pressure. These QSAR methods are proposed for that purpose in the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 5.0, December 2016, when testing is not possible. For Stimulhyal, the calcium salt of 2-ketogluconic acid, the approach is afflicted with limitations in entering the structure of the substance using the SMILES notification – the software has only limited possibilities to enter disconnected structures. To overcome this difficulty, the vapour pressure of potassium salt of 2-ketogluconic acid was estimated. The results with all three methods cited above were < 10E-10 Pa (25°C). It can therefore be concluded that also the vapour pressure of Stimulhyal is < 10E-10 Pa (25°C).

10E-10 Pa is the lower limit for vapour pressure determinations using the OECD 104 methods. In this respect, testing is not necessary.

GLP compliance:

not specified

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Test material

Test material information

Constituent 1

Reference substance name:

2-ketogluconic acid, calcium salt

EC Number:

919-553-2

Cas Number:

28098-92-2

Molecular formula:

C6H10O7.xCa

IUPAC Name:

2-ketogluconic acid, calcium salt

Test material form:

solid

Results and discussion

Vapour pressure

Key result

Test no.:

#1

Temp.:

20 °C

Vapour pressure:

< 0 Pa

Remarks on result:

other: QSAR

Applicant's summary and conclusion

Conclusions:

The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite uses the Antoine method, the Modified Grain method and the Mackay method to calculate the vapour pressure. These QSAR methods are proposed for that purpose in the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 5.0, December 2016, when testing is not possible. For Stimulhyal, the calcium salt of 2-ketogluconic acid, the approach is afflicted with limitations in entering the structure of the substance using the SMILES notification – the software has only limited possibilities to enter disconnected structures. To overcome this difficulty, the vapour pressure of potassium salt of 2-ketogluconic acid was estimated. The results with all three methods cited above were < 10(-10) Pa (25°C). It can therefore be concluded that also the vapour pressure of Stimulhyal is < 10(-10) Pa (25°C).

10 Pa is the lower limit for vapour pressure determinations using the OECD 104 methods. In this respect, testing is not necessary.