Bis and tris and tetra (4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium) [12,21-dihydro-29H,31H-phthalocyanine-bis and tris and tetrasulfonato-k4N29,N30,N31,N32]cuprate

Vapour pressure

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." The hot bar shows that the substance does not melt not decompose under 300 °C and the thermal stability determined by DSC, shows that the substance decomposes above 165°C. 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:

2011

Report date:

2011

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 applicable as many chemical classes has the other methods, so it is generally not preferred.

GLP compliance:

no

Type of method:

other: QSAR

Test material

Test material information

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 3B
- Smiles notation (if other than submission substance): CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)=N(Cl)(C)C)c3ccc(cc3)N(C)C
- 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: 0.0000000000136 Pa

Any other information on results incl. tables

Vapour pressure at 25 °C: 1.36 x 10 E-11 Pa (according to Grain (modified) for BV3. The expected vapour pressure of the ionic salt (CuPc)- (SO3 -) BV3+ = Sepisol Fast Violet 3B should be therefore even lower at 25 °C (below 1.36 x 10 E-11 Pa) and well below the lowest experimentally measurable value.

Applicant's summary and conclusion

Conclusions:

The vapor pressure estimated by the QSAR model mpbpWin V1.43, model (Grain modified) has a value of 1.36 x 10 E-11 Pa. The expected vapour pressure of the ionic salt (CuPc)- (SO3-) BV3+ = Sepisol Fast Violet 3B should be therefore even lower at 25 °C (below 1.36 x 10 E-11 Pa) and well below the lowest experimentally measurable value.