1,3-di-o-tolylguanidine

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2020

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

Principles of method if other than guideline:

- Software tool(s) used including version: OPERA
- Model(s) used: see attached document
- Model description: see attached document

Temp.:

20 °C

Vapour pressure:

ca. 0 Pa

Conclusions:

According to OPERA, Vp of DOTG is about : 2.40e-7 mmHg i.e. 2.6 e-5 Pa

Executive summary:

According to OPERA, VP of DOTG is about 2.6e-5Pa

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 (Q)SAR model, with limited documentation / justification

Justification for type of information:

Usage of SPARC version September 2009 release w4.5.1529-s4.5.1529
available on http://ibmlc2.chem.uga.eda/sparc

1. defined end point : vapour pressure
2. unambiguous algorithm:
3. statistical characteristics : mean absolute error log unit 0.107
4 estimation domain: 1e-7 -> 1e6 Pa.

Principles of method if other than guideline:

Usage of SPARC version September 2009 release w4.5.1529-s4.5.1529
available on http://ibmlc2.chem.uga.eda/sparc

GLP compliance:

not specified

Temp.:

25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: mean absolute error (log unit) = 0.107

Conclusions:

According to an estimation with SPARC software, vapour pressure of 1,3-di-o-tolylguanidine is in the range 1.19e-6 till 1.92e-6 Pa at 25°C.

Executive summary:

According to an estimation with SPARC software, vapour pressure of 1,3-di-o-tolylguanidine is about 1.51e-6 Pa at 25°C (the mean absolute error in log unit is 0.107). As a consequence the vapour pressure is in the range 1.19e-6 till 1.92e-6 Pa at 25°C.

Reference 3

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

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

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

1.    defined end point : vapour pressure 25°C

2.     Unambiguous algorithm:
MPBPWIN estimates vapour pressure (VP) for solid is estimated by (2) the modified Grain method. This method use the normal boiling point to estimate VP (here estimated). Chapter 2 of Lyman (1985) describes the modified Grain method used by MPBPWIN.  This method is a modification and significant improvement of the modified Watson method.  It is applicable to solids, liquids and gases.

 3. Estimation Accuracy
The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C (the vast majority at 25 or 20 deg C).   The estimation methodology uses the normal boil point to estimate the liquid-phase vapour pressure. For solids, the melting point is required to convert the liquid-phase vapour pressure to the solid-phase vapour pressure.VP estimation error can be introduced by:
(1) poor Boiling Point estimates or values
(2) poor Melting Point estimates or values (for solids)

The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points ... For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642 /  r2= 0.949 /  std deviation = 0.59 /  avg deviation = 0.32

4. Estimation Domain
Since the complete training sets for MPBPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible

Type of method:

other: calculation

Temp.:

25 °C

Vapour pressure:

ca. 0 Pa

Vapour Pressure Estimations (25 deg C):

(Using BP: 383.70 deg C (estimated))

(Using MP: 179.00 deg C (exp database))

VP: 5.17E-007 mm Hg (Modified Grain Method)

VP   : 6.89E-005 Pa (Modified Grain Method)

Conclusions:

The substance 1,3-di-o-tolylguanidine was predicted to have a vapour pressure of 3.57 e-5 till 1.33e-4 Pa

Executive summary:

The substance 1,3-di-o-tolylguanidine was predicted to have a vapour pressure of 5.17E-007 mm Hg i.e. 6.89e-5 Pa. With a precision of QSAR of log unit 0.285, VP is on the range : 3.57 e-5 till 1.33e-4 Pa

Reference 4

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification

Justification for type of information:

QSAR prediction: non information

Principles of method if other than guideline:

- Software tool(s) used including version:
- Model(s) used: no data
- Model description: no data
- Justification of QSAR prediction: no data

Temp.:

25 °C

Vapour pressure:

0 hPa

Conclusions:

According to an estimation made by CERI (2004), vapour pressure of 1,3-di-o-tolylguanidine is about 0.0000006893 hPa (i.e. 6.893 .10-7 Pa) at 25°C.

Reference 5

Endpoint:

vapour pressure

Type of information:

read-across from similar mixture/product

Adequacy of study:

weight of evidence

Study period:

2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

REPORTING FORMAT FOR THE ANALOGUE APPROACH
[Please provide information for all of the points below. Indicate if further information is included as attachment to the same record, or elsewhere in the dataset (insert links in 'Cross-reference' table)]

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
[Describe why the read-across can be performed (e.g. common functional group(s), common precursor(s)/breakdown product(s) or common mechanism(s) of action]

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
[Provide here, if relevant, additional information to that included in the Test material section of the source and target records]

3. ANALOGUE APPROACH JUSTIFICATION
[Summarise here based on available experimental data how these results verify that the read-across is justified]

4. DATA MATRIX

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

effusion method: by loss of weight or by trapping vaporisate

Temp.:

81 °C

Vapour pressure:

ca. 6.524 Pa

Temp.:

90 °C

Vapour pressure:

ca. 5.548 Pa

Temp.:

ca. 100 °C

Vapour pressure:

ca. 5.896 Pa

Conclusions:

Using a cross-check with DPG (1,3-diphenylguanidine), we assume that the vapour pressure of DOTG (1,3-di-o-tolylguanidine) is lower to 10-5 Pa at 25°C

Executive summary:

Due to the fact that DPG and DOTG are look like product (powder, with about the same granulometry), the molecules are very similar (same family of guanidine, the difference is the reactive used o-toluidine instead aniline, both amine base on an aromatic group), the synthesis principe is the same (product made using the same apparatus, and the same manufacturing step) and that the MP of DOTG is higher than this one of DPG, we assume that the vapour pressure of DOTG is in the same range that this one of DPG, i.e. < 10 -5 Pa at 25°C

Usage of DPG study for cross check :

The vapour pressure of 1,3 -diphenylguanidine was evaluated in a study performed in accordance with OECD testing guideline 104 and GLP requirements.

The method used is the Knudsen cell effusion method coupled to a microbalance. As the logarithm of the vapour pressure of a pure substance is a linear function of the inverse of the temperature, the vapour pressure is determinate in a limited temperature range (80 -100°C). Three vapour pressures are determinate at 81°C P = 6.524Pa, at 90°C P=5.548 Pa and at 100°C P= 5.896 Pa.

The vapour pressure of 1,3 -diphenylguanidine extrapolated at 25°C is 3.7e-10 Pa.

Description of key information

Five different information, coming from different sources /méthod (calculation, measure and cross-chek) are conducted to the same conclusion, vapour pressure of DOTG (1,3 -di-o-tolylguanidine) is lower to 1e-5 Pa at 25°C

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

Five different informations, coming from different sources /methods (calculation, measure and cross-check), are collected and compared.

1- According to CERI (2004), vapour pressure of 1,3-di-o-tolylguanidine is lower to 0.00325 Pa at 80°C (i.e. lower than this one of DPG at the same temperature)

2- According to an estimation made by CERI (2004), vapour pressure of 1,3-di-o-tolylguanidine is about 0.0000006893 hPa (i.e. 6.893 e-7 Pa) at 25°C.

3- According to the QSAR MPBWIN, 1,3-di-o-tolylguanidine was predicted to have a vapour pressure of 5.17E-007 mm Hg i.e. 6.89e-5 Pa at 25°C. With a precision of QSAR of log unit 0.285, VP is on the range: 3.57 e-5 till 1.33e-4 Pa at 25°C

4 -According to an estimation with SPARC software, vapour pressure of 1,3-di-o-tolylguanidine is about 1.51e-6 Pa at 25°C (the mean absolute error in log unit is 0.107). As a consequence the vapour pressure is in the range 1.19e-6 till 1.92e-6 Pa at 25°C

5- cross-check DPG : Due to the fact that DPG and DOTG are look like product (powder, with similar granulometry, some functionality -same family of guanidine, the difference is the reactive used o-toluidine instead aniline, both amine base on a aromatic group, same synthesis principle - product made using the same apparatus, and the same manufacturing step and that the MP of DOTG is higher than this one of DPG, we assume that the vapour pressure of DOTG is in the same range that this one of DPG, i.e. < 10 -5 Pa at 25°C.

Usage of DPG study for cross check:

The vapour pressure of 1,3 -diphenylguanidine was evaluated in a study performed in accordance with OECD testing guideline 104 and GLP requirements.

The method used is the Knudsen cell effusion method coupled to a microbalance. As the logarithm of the vapour pressure of a pure substance is a linear function of the inverse of the temperature, the vapour pressure is determinate in a limited temperature range (80 -100°C). Three vapour pressures are determinate: at 81°C P = 6.524Pa, at 90°C P=5.548 Pa and at 100°C P= 5.896.

The vapour pressure of 1,3 -diphenylguanidine extrapolated at 25°C is 3.7e-10Pa.

They are conducted to the same conclusion, vapour pressure of DOTG (1,3 -di-o-tolylguanidine) is lower to 1e-5 Pa at 25°C