p-benzoquinone dioxime

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Data waiving:

other justification

Justification for data waiving:

the study does not need to be conducted for explosives

other:

Justification for type of information:

JUSTIFICATION FOR DATA WAIVING
In accordance with REACH Regulation (EC) No. 1907/2006 Annex VII, column 2 section 7.5 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. The substance has demonstrated a melting point in excess of ca. 237 °C in a preliminary test of a OECD TG 102 – DSC melting point determination, at which temperature the test item immediately decomposed prior to melting (chemical change). Furthermore, the test item is classified as a CLP Regulation (EC) 1272/2008: Explosive: Division 1.4, and due to the mentioned decomposition testing for vapour pressures may not be technically possible. Information from a recognised calculation method is therefore presented. According to ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5) the study does not need to be conducted.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

1. SOFTWARE
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11
Contact EPISuite:
U.S. Environmental Protection Agency
1200 Pennsylvania Ave.
N.W. (Mail Code 7406M)
Washington, DC 20460

2. MODEL (incl. version number)
MPBPVP 1.43 (otherwise known as MPBPWIN v1.43)
September 2010 (model development); November 2012 (model publication)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Name: 2,5-CYCLOHEXADIENE-1,4-DIONE, DIOXIME
CAS Number: 000105-11-3
SMILES: ON=C1C=CC(=NO)C=C1
Other: SMILES are non-stereospecific SMILES, but which are covering both constituents (geometric isomers) that is referenced in the CAS RN 105-11-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
QMRF 1. Physico-chemical effects
QMRF 1.4. Vapour pressure
- Unambiguous algorithm: The MPBPVP v1.43 algorithm is stated in the EPISUITE help menu (publicly available)
Algorithims are available for the Antoine Method, Modified Grain Method, and MacKay Method.
- Defined domain of applicability: Currently there is no universally accepted definition of model domain. However, property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Training Set Statistics (‘suggested VP’): number in dataset = 3037 ; correlation coef (r2) = 0.914 ; standard deviation = 1.057 ; average deviation = 0.644.
Training Set Statistics (‘suggested VP’) using experimental data: number in dataset = 1642 ; correlation coef (r2) = 0.949 ; standard deviation = 0.59 ; average deviation = 0.32
Estimation error increases as the vapor pressure (both experimental and estimated) decreases, especially when the vapor pressure decreases below 1x10-6 mm Hg (0.0001333 Pascals). MBBPVP estimates VP more accurately with experimental MP and BP values being available. Conversely poor MP and BP estimates yield poor VP measurements.
Expert judgement states that the model can still be utilised to implement ‘limit values’ of VP for such low volatility substances. Even if the substance is not fully in the ‘structural domain’ of the model.
- Mechanistic interpretation: The model is based on the thermodynamic relationship between surrogates chemical structure, their physicochemical properties (MP and BP) towards other physicochemical properties (VP) using physical equations. These equations and structural factors/constants that have been empirically derived are listed in reference in the EPISUITE help menu (publicly available).

5. APPLICABILITY DOMAIN
- Descriptor domain: In domain (MW M
- Structural and mechanistic domains: Out of domain (structure for MP predictions, in domain for BP), considered in domain for VP predictions based on experimental cited MP. Which should yield an acceptable VP prediction limit value.
- Similarity with analogues in the training set: Structural analogues are within the PHYSPROP database that is utilised for the training set.
- Other considerations (as appropriate): The test item decomposes about the cited temperature utilised as the MP (> 200 °C). This prediction is utilised, as experimental VP testing is not feasible and yields an acceptable prediction that may be used towards setting a limit value (VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected).

6. ADEQUACY OF THE RESULT
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate as contributing information to the environmental fate and transport and distribution assessment of the substance. The prediction is also supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically, when combined with further information such other physicochemical testing information.

The model is a recognised calculation method cited in guidance.

References:
1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).
2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6: QSARs and grouping of chemicals, R.6.1.8.5, May 2008)

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6, May/July 2008

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Recognised calculation method - selected VP (Modified Grain Method)

Temp.:

25 °C

Vapour pressure:

< 0 Pa

Remarks on result:

other: Limit value of VP based on prediction

1. SOFTWARE

Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11

Contact EPISuite:

U.S. Environmental Protection Agency

1200 Pennsylvania Ave.

N.W. (Mail Code 7406M)

Washington, DC 20460

 

2. MODEL (incl. version number)

MPBPVP 1.43 otherwise known as MPBPWIN v1.43

September 2010 (model development); November 2012 (model publication)

 

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

Name: 2,5-CYCLOHEXADIENE-1,4-DIONE, DIOXIME

CAS Number: 000105-11-3

SMILES: ON=C1C=CC(=NO)C=C1

Other: SMILES are non-stereospecific SMILES, but which are covering both constituents (geometric isomers) that is referenced in the CAS RN 105-11-3

 

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

- Defined endpoint:

QMRF 1.Physico-chemical effects

QMRF 1.4.Vapour pressure

Test item:VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.001 Pa is expected

- Unambiguous algorithm: The MPBPVP v1.43 algorithm is stated in the EPISUITE help menu (publicly available)

Algorithims are available for the Antoine Method, Modified Grain Method, and MacKay Method.

- Defined domain of applicability:Currently there is no universally accepted definition of model domain. However, property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.

- Appropriate measures of goodness-of-fit and robustness and predictivity:

Training Set Statistics (‘suggested VP’): number in dataset = 3037 ; correlation coef (r2) = 0.914 ; standard deviation = 1.057 ; average deviation = 0.644.

Training Set Statistics (‘suggested VP’) using experimental data: number in dataset = 1642 ; correlation coef (r2) = 0.949 ; standard deviation = 0.59 ; average deviation = 0.32

Estimation error increases as the vapor pressure (both experimental and estimated) decreases, especially when the vapor pressure decreases below 1x10^-6mm Hg (0.0001333 Pascals). MBBPVP estimates VP more accurately with experimental MP and BP values being available. Conversely poor MP and BP estimates yield poor VP measurements.

Expert judgement states that the model can still be utilised to implement ‘limit values’ of VP for such low volatility substances. Even if the substance is not fully in the ‘structural domain’ of the model.

- Mechanistic interpretation:The model is based on the thermodynamic relationship between surrogates chemical structure, their physicochemical properties (MP and BP) towards other physicochemical properties (VP) using physical equations. These equations and structural factors/constants that have been empirically derived are listed in reference in theEPISUITE help menu (publicly available).

 

5. APPLICABILITY DOMAIN

- Descriptor domain: In domain (MW M

- Structural and mechanistic domains: Out of domain (structure for MP predictions, in domain for BP), considered in domain for VP predictions based on experimental cited MP. Which should yield an acceptable VP prediction limit value.

- Similarity with analogues in the training set: Structural analogues are within the PHYSPROP database that is utilised for the training set.

- Other considerations (as appropriate): The test item decomposes about the cited temperature utilised as the MP (> 200 °C). This prediction is utilised, as experimental VP testing is not feasible and yields an acceptable prediction that may be used towards setting a limit value (VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected).

 

6. ADEQUACY OF THE RESULT

1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.

The prediction is adequate as contributing information to the environmental fate and transport and distribution assessment of the substance. The prediction is also supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically, when combined with further information such other physicochemical testing information.

 

The model is a recognised calculation method cited in guidance.

 

References:

1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).

2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6:QSARs and grouping of chemicals, R.6.1.8.5, May 2008)

Conclusions:

The results are adequate for the for the regulatory purpose.

Executive summary:

MBVPBP v1.43 (model publication: November 2012)

All predictions are based on the MBVPBP v1.43 model using a cited MP of ca. 237 °C (which temperature the test item was observed to decompose prior to melting).

 

Test item: VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected

 

Adequacy of the QSAR:

1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.

The prediction is adequate as contributing information to the environmental fate and transport and distribution assessment of the substance. The prediction is also supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. Specifically, when combined with further information such other physicochemical testing information.

 

The model is a recognised calculation method cited in guidance.

 

References:

1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).

2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6:QSARs and grouping of chemicals, R.6.1.8.5, May 2008)

Description of key information

Vapour Pressure: << 0.0001 Pa at 25 °C, EU Method A.1 – US EPA MPBPVP v1.43, 2018

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

In accordance with REACH Regulation (EC) No. 1907/2006 Annex VII, column 2 section 7.5 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. The substance has demonstrated a melting point in excess of ca. 237 °C in a preliminary test of a OECD TG 102 – DSC melting point determination, at which temperature the test item immediately decomposed prior to melting (chemical change).  Furthermore, the (unpackaged) test item is classified as a CLP Regulation (EC) 1272/2008: Explosive: Division 1.1, and due to the mentioned decomposition testing for vapour pressures may not be technically possible. Information from a recognised calculation method is therefore presented. According to ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5) the study does not need to be conducted.

MBVPBP v1.43 (model publication: November 2012)

All predictions are based on the MBVPBP v1.43 model using a cited MP of ca. 237 °C (which temperature the test item was observed to decompose prior to melting).

Test item: VP = 0.000000145 Pa at 25 °C, therefore a VP limit value of << 0.0001 Pa is expected

The model is a recognised calculation method cited in guidance.

 

References:

1. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.5, July 2017).

2. ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.6:QSARs and grouping of chemicals, R.6.1.8.5, May 2008)