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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite™-Estimation Program Interface
2. MODEL (incl. version number)
v 4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1=CC=C(C=C1)P(=O)(Cl)Cl
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm: Mackay Method:    Mackay derived the following equation to estimate VP (Lyman, 1985):
 ln P  =  -(4.4 + ln Tb)[1.803(Tb/T - 1) - 0.803 ln(Tb/T)] - 6.8(Tm/T - 1)
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C (the vast majority at 25 or 20 deg C).  The experimental values were taken from the PHYSPROP Database that is part of the EPI Suite.  For this test, the CAS numbers were run through MPBPWIN as a standard batch-mode run (using the default VP estimation temperature of 25 deg C) and the batch estimates were compared to PHYSPROP's experimental VP.  The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C. Accuracy: r2 = 0.914, std dev = 1.057 avg dev = 0.644.

5. APPLICABILITY DOMAIN
- Descriptor domain: Currently there is no universally accepted definition of model domain.

6. ADEQUACY OF THE RESULT
The result is considered as applicable for risk assessment purposes.

Data source

Reference
Reference Type:
other: calculation
Title:
EPISUITE v 4.10
Author:
US Environmental Protection Agency’s Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)
Year:
2011
Bibliographic source:
freely available from US EPA website: http://www.epa.gov/opptintr/exposure/pubs/episuitedl.html
Report date:
2010

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
The vapour pressure of phenylphosphonic dichloride was calculated by QSAR.
GLP compliance:
no
Type of method:
other: QSAR

Test material

Constituent 1
Chemical structure
Reference substance name:
Phenylphosphonic dichloride
EC Number:
212-534-3
EC Name:
Phenylphosphonic dichloride
Cas Number:
824-72-6
Molecular formula:
C6H5Cl2OP
IUPAC Name:
phenylphosphonic dichloride
Test material form:
liquid

Results and discussion

Vapour pressure
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
2.36 Pa

Any other information on results incl. tables

VP(mm Hg,25 deg C):  0.0177  (Mean VP of Antoine & Grain methods)

   VP (Pa, 25 deg C) :  2.36  (Mean VP of Antoine & Grain methods)

   MP  (exp database):  1 deg C

   BP  (exp database):  258 deg C

Applicant's summary and conclusion

Conclusions:
The vapour pressure of phenylphosphonic dichloride was calculated by QSAR. Following result was obtained:
VP (Pa, 25 deg C) : 2.36 (Mean VP of Antoine & Grain methods)
Executive summary:

The vapour pressure of phenylphosphonic dichloride was calculated by QSAR. Following result was obtained:

VP (Pa, 25 deg C) :  2.36  (Mean VP of Antoine & Grain methods)