Trehalose

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

06.02.2018

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:

1. SOFTWARE
EPI suite Version 4.11

2. MODEL (incl. version number)
MPBPVP v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
(C(C(O)C(O)C1O)CO)C1OC(OC(C(O)C2O)CO)C2O


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Documentation of the methods (including literature references) is available within the software tool.

5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.  These points should be taken into consideration when interpreting model results.
The complete training sets for MPBPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible.
The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting vapor pressure as described above in the Accuracy section.

6. ADEQUACY OF THE RESULT
The prediction is done for the endpoint in question. Therefore the results are treated as adequate.

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR calculation using well established software tool

GLP compliance:

no

Specific details on test material used for the study:

only in silico calculation:

Key result

Temp.:

25 °C

Vapour pressure:

< 0.001 Pa

calculated value for Vapour pressure:

VP(mm Hg,25 deg C): 2.19E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 2.92E-014 (Modified Grain method)

Conclusions:

The vapour pressure of Trehalose is calculated to be
VP(mm Hg,25 deg C): 2.19E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.92E-014 (Modified Grain method).
For risk assessment, the specification < 0.001 Pa is used.

Description of key information

Vapour pressure is calculated using the software tool Epiwin 4.11.

The key value for chemical safety assessment is derived based on the calculated value

Key value for chemical safety assessment

Vapour pressure:

0.001 Pa

at the temperature of:

25 °C