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Diss Factsheets

Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
06-02-2018
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
Remarks:
QMRF and QPRF reports are provided
Justification for type of information:
1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.2

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.6

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
See attached QPRF.
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
not applicable
Remarks:
QSAR model
Principles of method if other than guideline:
The purpose of the in silico study was to determine the vapour pressure of the test item. The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.
GLP compliance:
no
Type of method:
other: QSAR model
Key result
Temp.:
ca. 25 °C
Vapour pressure:
0.121 Pa
Remarks on result:
other: 95CI: [0.097 – 0.150]

Descriptor domain:

4-phenoxyphenol falls within the applicability domain of the iSafeRat® HA-QSAR module for vapour pressure. As

described in the relevant QMRF report, the applicability domain was based on k-Nearest Neighbours approach

taking into account 5 closest training neighbours (k=5).

Structural fragment domain:

Currently, iSafeRat® HA-QSAR VP module can reliably predict the vapour pressure solubility for chemicals

generally classified as MOA 1 substances (non-polar narcotics) and ethers, esters, ketones, aldehydes, alcohols,

acids and phenols. 4-phenoxyphenol as an alkoxyphenol can be taken into account for vapour pressure prediction.

All chemical group within the molecular structure is taken into account by the model.

Conclusions:
The vapour pressure was predicted as 0.121 Pa at 25°C.
95% confidence interval (α = 0.05): 0.097 – 0.151 Pa.
Executive summary:

A validated Quantitative Structure-Property Relationship (QSPR) model was used to calculate the vapour pressure of the test item.

The prediction was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals.

The substance falls within the applicability domain of the model and was therefore reliably predicted for its vapour pressure.

Therefore, this endpoint value can be considered valid and fit for purpose.

The vapour pressure was predicted as 0.121 Pa at 25°C.

95% confidence interval (α = 0.05): 0.097 – 0.151 Pa.

Description of key information

The vapour pressure was predicted as 0.121 Pa at 25°C.

Key value for chemical safety assessment

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

Additional information

Vapour pressure of the substance was predicted using the iSafeRat® vapour pressure module.