[No public or meaningful name is available]

Vapour pressure

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:

Model or sub model name:
Individual model MPBPWIN included in the Estimation Programs Interface
(EPI) Suite.
Page 3 of 4
Model version:
MPBPWIN v1.43 included in EPI-Suite v 4.11, 2000 - 2012
A SMILES notation was entered in the initial data entry screen. In the
structure window, the molecular weight, structural formula and the structure
of the input SMILES notation is shown. If available, experimental
determined values of melting point and boiling point are taken for input.
Applicability domain (OECD principle 3)
a. Domains:
i. Molecular weight:
With an average molecular weight of 602.0 g/mol Ester Adipic Acid
and Neodecanoic acid, 2-oxiranylmethyl ester is within the range of
the training set (16 - 943 g/mol).
ii. Structural fragment domain:
Regarding the structure, the fragment descriptors used by the program
for the estimation of the boiling point are complete and listed in
Appendix F of the MPBPWIN help file.
iii. Mechanism domain: no information available
iv. Metabolic domain, if relevant: not relevant
b. Structural analogues: no information available
c. Considerations on structural analogues: no information available

Guideline:

other: REACH guidance on QSARs R6, May 2008

GLP compliance:

no

Specific details on test material used for the study:

Empirical formula: C32H58O10
Structure codes:
a. SMILES:
C(=O)(C(C)(CCC)CCCC)OCC(O)COC(=O)CCCCC(=O)OCC(O)COC(=O)C(C)(CCCC)CCC
b. InChI: not applicable
c. Other structural representation: none
d. Stereo chemical features: not applicable
Molecular weight: 602 g/mol

Key result

Test no.:

#1

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR calculation

3.1 Endpoint (OECD Principle 1)

a. Endpoint:

Vapour pressure

b. Dependent variable:

Vapour pressure

3.2 Algorithm (OECD Principle 2)

a. Model or sub model name:

Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite

b. Model version:

MPBPWIN v1.43 included in EPI-Suite v 4.11, 2000 - 2012

c. Reference to QMRF:

QMRF Currenta: 2011-08-08

d. Predicted value (model result):

Vapour pressure: 3.08 x 10-15 Pa at 20 °C

e. Predicted value (comments):

An average structure from the UVCB mixture was taken into consideration for the calculations.

f. Input for prediction:

A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown. If available, experimental determined values of melting point and boiling point are taken for input.

g. Descriptor values:

As the substance is a liquid, the model uses the boiling point for estimation.

The following parameters were applied:

§ Boiling point: >310 °C at 1013 hPa (experimentally determined), Currenta 2018

3.3 Applicability domain (OECD principle 3)

a. Domains:

i. Molecular weight:

With an average molecular weight of 602.0 g/mol Ester Adipic Acid and Neodecanoic acid, 2-oxiranylmethyl ester is within the range of the training set (16 - 943 g/mol).

ii. Structural fragment domain:

Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete and listed in Appendix F of the MPBPWIN help file.

iii. Mechanism domain: no information available

iv. Metabolic domain, if relevant: not relevant

b. Structural analogues: no information available

c. Considerations on structural analogues: no information available

3.4 The uncertainty of the prediction (OECD principle 4)

The Ester Adipic Acid and Neodecanoic acid, 2-oxiranylmethyl ester is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.

3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).

No information available.

Conclusions:

The predicted value for the vapour pressure of the substance is : 3.08 x 10-15 Pa at 20 °C, using MPBPWIN v1.43 included in EPI-Suite v 4.11, 2000 - 2012.

Executive summary:

The substance is a substance of unknown or variable composition, complex reaction products or biological material (UVCB). A representative molecular structure was used for the prediction of the vapour pressure using the Estimation Program Interface (EPI) Suite version 4.11. These main components account for approximately 85.7 % of the test item and differ only in terms of lengths of their alkyl chains attached. The vapour pressure of the substance was estimated to be 3.08E-15 Pa (at 20 °C) using the MPBPWIN v1.43 model included in the EPI-Suite Programm. The value for the representative structure of the UVCB substance falls within the applicability domain described above and, therefore, the predicted value can be considered reliable.

Description of key information

The vapour pressure of the substance was determined to be 3.08E-15 Pa at 20 °C via QSAR calculation (Kohlhaas, 2019).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

20 °C