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Boiling point

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Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2020-02-04
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
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
Estimation of boiling point using MPBPwin v1.43 as part of EPISuite.
GLP compliance:
no
Type of method:
other: calculation
Specific details on test material used for the study:
O(CCO)CC=C
Key result
Boiling pt.:
158.32 °C
Atm. press.:
1 013.25 hPa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

MPBPVP (v1.43) Program Results:

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

SMILES : O(CCO)CC=C

CHEM   : Ethanol, 2-(2-propenyloxy)-

MOL FOR: C5 H10 O2

MOL WT : 102.13

------------------------ SUMMARY MPBVP v1.43 -------------------

Boiling Point:  158.32 deg C (Adapted Stein and Brown Method)

TYPE 

 NUM

  BOIL DESCRIPTION 

  COEFF  

  VALUE

Group

  3 

  -CH2-            

   24.22 

   72.66

Group

  1 

  =CH2             

   16.44 

   16.44

Group

  1 

  =CH-              

   27.95 

   27.95

Group

  1 

  -O- (nonring)    

   25.16 

   25.16

Group

  1 

  -OH (primary)    

   88.46 

   88.46

*  

    

  Equation Constant

         

  198.18

RESULT-uncorr

  BOILING POINT in deg Kelvin 

  428.85

RESULT- corr

  BOILING POINT in deg Kelvin 

  431.48

 

  BOILING POINT in deg C      

  158.32

Conclusions:
Using MPBPWIN v1.43 the boiling point of the test item was calculated to be 158.32 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be accurate.
Executive summary:

The boiling point was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.Using MPBPWIN v1.43 the boiling point of the test item was calculated to be 158.32 °C.


The adequacy of a prediction depends on the following conditions:


 


a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;


b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;


c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;


d) the (Q)SAR model is relevant for the regulatory purpose.


 


For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.


 


Description of the prediction Model


 


The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.


 


Assessment of estimation domain


 


The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Endpoint:
boiling point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
06.04.2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 103 (Boiling Point)
Version / remarks:
27 July 1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.2 (Boiling Temperature)
Version / remarks:
31 May 2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7220 (Boiling Point / Boiling Range)
Version / remarks:
August 1996
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
method according to Siwoloboff
Key result
Boiling pt.:
159.5 °C
Atm. press.:
101.325 kPa
Decomposition:
no

Preliminary Test:

Start temperature, °C

Heating rate, °C/min

Atmospheric pressure, kPa

(at the measuring)

Boiling point, °C (at standard atmospheric pressure)

30

5

101.2

158.9

 

Main Test:

For the main study the device was heated to 145 °C. The capillaries containing the test item were placed into the apparatus and the temperature was raised at 1 °C/min heating rate until the boiling temperature was reached. Three tests were carried out. The boiling point of 2-(allyloxy)ethanol was determined to be 159.5 ± 0.29 °C (95 % confidence interval) i.e. 432.7 K.

Atmospheric pressure, kPa

(at the measuring)

Boiling point, °C

(at standard atmospheric pressure)

101.2

159.6

101.2

159.4

101.2

159.6

Mean:

159.5

RSD (CV %):

0.1

Conf.int. (95 %)

0.29

Conclusions:
The boiling point of the test item was determined to be 159.5 °C at a pressure of 101.325 kPa.
Executive summary:

The boiling point of the test item was determined according to OECD test guideline 103 and Regulation (EU) No. 440/2008, Method A.2. For this purpose, the Siwoloboff method was used. The test item was heated from 145 °C at 1 °C/min heating rate. The moment of boiling was determined automatically. The experiment was performed in triplicate. The atmospheric pressure was recorded before the measurement and automatically corrected to the standard atmospheric pressure. The mean boiling point of the test item was determined to be 159.5 °C at a pressure of 101.325 kPa.

Description of key information

The boiling point of the test item was determined to be 159.5 °C at a pressure of 101.325 kPa.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
159.5 °C

Additional information

The boiling point of the test item was determined according to OECD test guideline 103 and Regulation (EU) No. 440/2008, Method A.2. For this purpose, the Siwoloboff method was used. The test item was heated from 145 °C at 1 °C/min heating rate. The moment of boiling was determined automatically. The experiment was performed in triplicate. The atmospheric pressure was recorded before the measurement and automatically corrected to the standard atmospheric pressure. The mean boiling point of the test item was determined to be 159.5 °C at a pressure of 101.325 kPa.