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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
other: Reliability cannot be assigned since a QSAR method is used here.
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Reliability cannot be assigned since a QSAR method is used here. Annex VII of REACH states that: "If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient." Therefore a value modelized by a well known QSAR model has been provided here.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: mpbpwin v1.43 (EPI SUITE, US EPA)
Principles of method if other than guideline:
Vapor Pressure is estimated by three methods; all three methods use the boiling point.  The first is the Antoine method (see Chapter 14 of W.J.
Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990).  The second is the
modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).  The third is the
Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).  For solids, a melting
point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid.  Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.  The preferred VP method for solids is the Modified Grain method,
although the Antoine method in this program is nearly as good because it uses the exact same methodology to convert super-cooled VP to solid VP.  For liquids, the mean of the Grain and Antoine methods is preferred.  The Mackay method is not as applicable to as many chemical classes as the
other methods, so it is generally not preferred.
GLP compliance:
no
Type of method:
other: QSAR

Test material

Constituent 1
Reference substance name:
Automatically generated during migration to IUCLID 6, no data available
IUPAC Name:
Automatically generated during migration to IUCLID 6, no data available
Details on test material:
- Name of test material (as cited in study report):Sepisol Fast violet 2B
- Smiles notation (if other than submission substance): c1(C(c2ccc(N(C)C)cc2)=C2C=CC(=N(C)(C)Cl)C=C2)ccc(N(C)C)cc1
- Structural formula attached as image file (if other than submission substance): see Fig.
- Substance type: organic salt represented with pentavalent N for software purpose

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
< 0 Pa
Remarks on result:
other: According Modified Grain Method: 0.000000000000000136 Pa

Applicant's summary and conclusion

Conclusions:
The boiling point estimated by the QSAR model mpbpWin V1.43 has a value of 759.7°C and the vapor pressure estimated by the same model (Grain modified) has a value of 1.36 x 10 E-11 Pa. As it was expected the vapor pressure is extremely low and well behind any experimental detection limit