Registration Dossier

Administrative data

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: This result is not an expérimental value, however the QSAR model is recommended by the ECHA guidance R7a, the substance falls within the applicability domain of the model, and the validation parameters show a good accuracy
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR Software EPI suite version 4.1 / MPBPWIN V1.43
Title:
No information
Author:
US Environmental Protection Agency
Year:
2015
Bibliographic source:
Individual Model of the estimation Program Enterface (EPI) suite Version 4.1, MPBPWIN version 1.43 (2010) URL: http://www.epa.oppt/exposure/pubs/episuitedl.htm

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR calculation
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: liquid
Details on test material:
Smile: C(CCCCCCP(=OC(C)(C))(OC(C)(C))O)CCCCCP(=O)(OC(C)(C))OC(C)(C)

Results and discussion

Melting / freezing point
Melting / freezing pt.:
75 °C

Any other information on results incl. tables

Below, are the detailed results provided by MPBPWIN:

TYPE

NUM

MELT DESCRIPTION

COEF

VALUE

Group

8

-CH3

-5.10

-40.80

Group

12

-CH2-

11.27

135.24

Group

4

>CH-

12.64

50.56

Group

1

-OH (Alcohol)

44.45

44.45

Group

3

-O- (Nonring)

22.23

66.69

Group

1

>P-

30.00

30.00

Group

1

O=P<

50.00

50.00

*

 

Equation constant

 

122.50

RESULT

Special-limit

MELTING POINT in deg Kelvin

 

458.64

MELTING POINT in deg Kelvin

 

348.16

MELTING POINT in deg C

 

75.00

Applicant's summary and conclusion

Conclusions:
The melting point is calculated to be 75°C.
Executive summary:

Using EPISUITE V4.2 (MPBPWIN V1.43), the melting point is calculated to be 75°C.