1-amino-4-hydroxy-2-phenoxyanthraquinone

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

July 23rd, 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Based on the OECD Guideline 104, the calculated values of the vapour pressure can be used:
- for deciding which of the experimental methods is appropriate,
- for providing an estimate or limit value in cases where the experimental method cannot be applied due to technical reasons

The estimation method proposed by the OECD 104 is the modified Watson correlation, for which the only experimental data required is the normal boiling point.

The substance during the DSC analysis showed a melting range between 139 - 165 °C (onset at 153.5 °C, enthalpy = -38.8 J/g). Between 242 - 307 °C, a decomposition occurs before boiling.
Therefore, the modified Watson correlation could not be used and a prediction made by EPI Suite v4.11 was conducted relying on the modified Grain method.

Guideline:

other: no guideline required

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: Prediction made by Epiwin 4.1 of the US EPA by a Modified Grain method

Smile notation used for prediction:

O=C2c1ccccc1C(=O)c3c2c(N)c(cc3O)Oc4ccccc4

Conclusions:

9.53 × 10^-10, at 25 °C

Executive summary:

prediction made by Epiwin 4.1 of the US EPA by a Modified Grain method has been conducted and the vapour resulted: 9.53 × 10^-10, at 25 °C.

Description of key information

Calculation: 9.53 × 10-10, at 25 °C.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

Column 2 of the REACH Regulation Annex VII provides the following specific rules for adaptation of the standard information requirement for vapour pressure:

‘The study does not need to be conducted if the melting point is above 300 °C. If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient.’

Based on the OECD Guideline 104, the calculated values of the vapour pressure can be used:

- for deciding which of the experimental methods is appropriate,

- for providing an estimate or limit value in cases where the experimental method cannot be applied due to technical reasons (including where the vapour pressure is very low, e.g., less than 10-3 Pa).

 The estimation method proposed by the OECD 104 is the modified Watson correlation, for which the only experimental data required is the normal boiling point.

The substance during the DSC analysis showed a melting range between 169.59 - 196.53 °C (onset at 181.90 °C, enthalpy = -77.3 J/g). From 310 °C onwards, there is massive decomposition of the test substance before any boiling occurs.

Therefore, the modified Watson correlation cannot be used. Nevertheless a prediction made by Epiwin 4.1 of the US EPA by a Modified Grain method has been conducted and the vapour resulted: 9.53 × 10^-10, at 25 °C.

The smile notation used for estimation is: O=C2c1ccccc1C(=O)c3c2c(N)c(cc3O)Oc4ccccc4.

The predicted value of vapour pressure is out of the recommended range of the pressures of the methods reported in the OECD Guideline (10^-5 – 10⁵ Pa), therefore the calculated value has been reported as key value for the Chemical Safety Assessment.