Diisobutyl hydrogen phosphate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2020

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

2. MODEL (incl. version number)
MPBPWIN v1.43 included in EPI Suite v 4.11, 2000 - 2012

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
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.

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour pressure
- Unambiguous algorithm:
- Defined domain of applicability: i. Molecular weight:
With a molecular weight of 210.21 g/mol the substance 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.

5. APPLICABILITY DOMAIN
a. Domains:
i. Molecular weight:
With a molecular weight of 210.21 g/mol the substance 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.
The substance is not highly complex and the rules applied for the substance appears appropriate. An individual uncertainty for the investigated substance is not available.
6. ADEQUACY OF THE RESULT
Regulatory purpose:
The data may be used under any regulatory purpose.

Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment. Further the value is used for other calculations.

Outcome:
The prediction of vapour pressure yields a useful result for further evaluation.

Conclusion:
The result is considered as useful for regulatory purposes.

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Guideline:

other: ECHA Guidance Document R.6 "QSARs and grouping of chemicals" (2008)

GLP compliance:

no

Type of method:

other:

Specific details on test material used for the study:

-Empirical formula: C8H19O4P
-SMILES: C(C)(C)COP(=O)(O)OCC(C)C
-Purity: not applicable for in silico study

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

4.85 Pa

Conclusions:

The vapour pressure (VP) of Diisobutyl phosphate (bis(2-methylpropoxy)phosphinic acid) was estimated to be: 4.85 Pa at 25°C.

Executive summary:

The vapour pressure (VP) of Diisobutyl phosphate (bis(2-methylpropoxy)phosphinic acid) was predicted using the Estimation Program Interface EPI Suite version 4.11. The following parameters were taken for calculation:
• Melting point: < - 100°C (experimentally determined)
• Boiling point: 210°C at 1013 hPa (experimentally determined)
Using the modified Grain method, the vapour pressure was estimated to be: 4.85 Pa at 25°C.

Key value for chemical safety assessment

Vapour pressure:

4.85 Pa

at the temperature of:

25 °C