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Physical & Chemical properties

Vapour pressure

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
vapour pressure
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:
QSAR moderate reliable
Principles of method if other than guideline:
QSAR
GLP compliance:
no
Key result
Test no.:
#1
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0.004 Pa
Conclusions:
Prediction Vapour pressure (VP) at 25 °C equal to 4.35 x 10-3 Pa (considering the uncertainty interval, VP ranging from 1.24 x 10-4 to 0.152 Pa).

The analysis of uncertainties and reliability of the prediction provided by T.E.S.T. was
performed considering the following aspects: i) target prediction interval; ii) applicability
domain considerations; iii) degree of similarity of training/test set analogues; iv) estimation
accuracy of training/test set analogues.
For the target 2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane, 3,3,9,9-tetraoxide, the QSAR
prediction was assessed as moderately reliable (limited uncertainty) based on the following
considerations:
• medium prediction interval was calculated for the target, leading to a vapour
pressure prediction falling in the following range: 1.24x10-4 – 0.152.
• applicability domain: the target is included in the AD of the model.
• structural similarity of training/test set analogues: limited to moderate
• prediction accuracy of training/test set analogues: not optimal.
Adequacy The vapour pressure QSAR prediction was assessed as adequate for regulatory purposes
(Klimisch 2 – results derived from a valid QSAR model and falling into its applicability
domain, with adequate and reliable documentation/justification).
Executive summary:

Prediction Vapour pressure (VP) at 25 °C equal to 4.35 x 10-3 Pa (considering the uncertainty interval, VP ranging from 1.24 x 10-4 to 0.152 Pa).

Description of key information

QSAR moderate reliable

Key value for chemical safety assessment

Vapour pressure:
0.004 Pa
at the temperature of:
25 °C

Additional information