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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

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:
1. SOFTWARE: EPIWIN SUITE (US-EPA)
2. MODEL: MPBPWIN v 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(NN(c(cccc1)c1)C2)C2(CO)C
CHEM : 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenylMOL
FOR: C11 H14 N2 O2
MOL
WT : 206.25
4.SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See
attached QMRF
-Defined endpoint: Vapour pressure
-Unambiguous algorithm: yes
-Defined domain of applicability: no
-Appropriate measures of goodness-of-fit and robustness and predictivity: yes
-Mechanistic interpretation: no
5. APPLICABILITY DOMAIN
Structure falls within molecular weights as defined in the validation set and training set
6. ADEQUACY OF THE RESULT
No data

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Calculation based on MPBPWIN v1.43, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no

Test material

1
Chemical structure
Reference substance name:
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
EC Number:
235-920-3
EC Name:
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
Cas Number:
13047-13-7
Molecular formula:
C11H14N2O2
IUPAC Name:
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
Test material form:
solid: particulate/powder

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
<= 0 Pa

Any other information on results incl. tables

Method use: Modified Grain method

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

 

SMILES : O=C(NN(c(cccc1)c1)C2)C2(CO)C

CHEM  : 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-

MOL FOR: C11 H14 N2 O2

MOL WT : 206.25

Vapor Pressure Estimations (25 deg C):

(Using BP: 403.70 deg C (estimated))

(Using MP: 124.00 deg C (user entered))

VP: 2.1E-009 mm Hg (Antoine Method)

: 2.8E-007 Pa (Antoine Method)

VP: 1.49E-008 mm Hg (Modified Grain Method)

: 1.99E-006 Pa (Modified Grain Method)

VP: 1.46E-006 mm Hg (Mackay Method)

: 0.000194 Pa (Mackay Method)

Selected VP: 1.49E-008 mm Hg (Modified Grain Method)

: 1.99E-006 Pa (Modified Grain Method)

Subcooled liquid VP: 1.44E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.92E-005 Pa (25 deg C, Mod-Grain method)

 

Applicant's summary and conclusion

Conclusions:
The prediction is of a very low vapour pressure is reliable and can be used for classification and risk assessment.
Executive summary:

Using MPBPWIN the vapor pressure was calculated for the test substance represented by its representative structure and found to be below 0.000194 Pa at 25 °C. The vapour pressure of the substance is expected to be very low.