Sodium p-chloro-m-cresolate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

GLP compliance:

no

Type of method:

effusion method: vapour pressure balance

Temp.:

20 °C

Vapour pressure:

0 hPa

Remarks on result:

other: calculated by applicant from Antoine constants

Temp.:

25 °C

Vapour pressure:

0 hPa

Remarks on result:

other: calculated by applicant from Antoine constants

Antoine constants:

p = 10^{(A - B/(T+C))} [hPa]

A = -0.9259

B = 1085.1

C = 230

T = temperature in °C

correlation coefficient: R = 0.82329

interpolation range: 87.4 °C < T < 222.6 °C

Temperature [°C]	Calculated vapour pressure [hPa]
60	2.15E-05
80	3.75E-05
100	6.11E-05
120	9.41E-05
140	1.4E-04
160	2.0E-04

Details:

Temperature [°C]	Measured vapour pressure [hPa]	Used for calculation of Antoine constants
20.9	1.64E-04
20.9	2.10E-04
30.4	1.52E-04
30.6	1.98E-04
53.4	5.78E-04
52.3	5.53E-04
71.9	9.54E-04
71.4	8.83E-04
99.7	6.71E-04
99.9	6.54E-04
100.2	6.54E-04
99.5	7.42E-04
99.0	2.65E-05	x
98.5	9.19E-05	x
87.4	4.24E-05	x
108.2	2.30E-05	x
107.8	3.36E-05	x
125.7	9.72E-05	x
125.8	1.15E-04	x
139.0	2.14E-04	x
138.8	2.08E-04	x
154.0	1.63E-04	x
153.7	1.75E-04	x
162.7	2.51E-04	x
162.1	3.48E-04	x
185.1	2.23E-04	x
185.1	2.23E-04	x
196.2	2.69E-04	x
195.7	3.06E-04	x
215.4	2.51E-04	x
215.4	2.60E-04	x
222.6	5.90E-04	x
222.2	7.30E-04	x

For the calculation of the regression curve following measuring points were not inlcuded:

a) too high values: due to the effects of heating in the 1st cycle, or deposition of material on the the lid of the furnace resulting in a higher vapour jet.

b) too low values: due to deposition of material in the holes of the lid

Executive summary:

In a vapour pressure balance test similar to OECD 104 the Antoine constants of the vapour pressure curve were deterimined from measurements in the temperature range 87.4 - 222.6 °C.

From this the vapour pressure of the test substance at 25 °C can be calculated to be 6.6E-06 hPa.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model estimates vapour pressure by three different methods:
- the Antoine equation (Lyman WJ, Reehl WF and Rosenblatt DH. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society);
- the Modified Grain Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc., Chapter 2);
- the Mackay Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc.).
MPBPWIN selects a “suggested” vapour pressure: the modified Grain for solids and the average of the Antoine and the modified Grain for liquids and gases.
A dataset of 3037 compounds with experimentally determined vapour pressure values has been used to evaluate the model (using the “suggested” values as outcome), giving a correlation coefficient of 0.914. The evaluation clearly shows that the model reliability decrease for vapour pressure below 0.0001 Pa.
The dataset contains 1642 compounds with available experimental Boiling points and Melting points. The correlation coefficient evaluated on this subset (0.949) indicates that VP estimates are more accurate when experimental BP and MP are available.

- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Modified Grain method

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”

Executive summary:

The vapour pressure of sodium p-chloro-m-cresolate was calculated based on MPBPWIN v1.43, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA to be 3.2E-7 Pa at 25 °C.

Description of key information

6.6E-6 hPa at 25 °C

(vapour pressure balance)

Key value for chemical safety assessment

Vapour pressure:

0 hPa

at the temperature of:

25 °C

Additional information

In a vapour pressure balance test similar to OECD 104 the Antoine constants of the vapour pressure curve were deterimined from measurements in the temperature range 87.4 - 222.6 °C.

From this the vapour pressure of the test substance at 25 °C can be calculated to be 6.6E-6 hPa. A QSAR calculation (EPIsuite v 4.11) resulted in a lower value: 3.2E-7 Pa at 25 °C (Modified Grain Method). The experimental value was taken as the key value for chemical safety assessment.