Ammonium toluene-4-sulphonate

Vapour pressure

Administrative data

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

Justification for type of information:

1. SOFTWARE EpiSuite version 4.1

2. MODEL (incl. version number) MPBPWIN Version 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: Cc1ccc(cc1)S(=O)(ON(H)(H)(H))=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

The modified Grain method, Lyman WJ (1985) Environmental Exposure from Chemicals. Volume 1; Chapter 2, is applicable liquids, solids and gases. It is considered to be the best all round method currently available in the model:
The modified grain method equations are:
ln P(l) = KFln(RTb)/ΔZb[1- (((3-2Tp)^m)/Tp) – (2m(3 -2Tp)^m-1]lnTp]
Where: P(l) = Liquid vapour pressure (atm.)
KF = Structural factor
R = Gas constant (82.057 cm³ atm./mol K)
ΔZ = Compressibility factor (= 0.97)
Tb = normal boiling point (K)
T= Temperature (K)
Tp = T/Tb
m = 0.4133-0.2575Tp
The KF structure factors are available in Lyman W et al (1990) Handbook of Chemical Property Estimation Methods (Chapter 14). The variation of this parameter is related to the chemical class and is small (0.99-1.2), therefore large errors in its selection are unlikely.
 
Currently there is no universally accepted definition of model domain. However, the test material was within the molecular weight range of the model.

The estimation was based on a boiling point estimation of 456.32 °C as a definitive

5. APPLICABILITY DOMAIN
The model has no domain, however the test material is within the molecular weight range of the training set.

6. ADEQUACY OF THE RESULT
The test material is non-hazardous, no further risk assessment is required.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)

Deviations:

not applicable

Principles of method if other than guideline:

The vapour pressure was determined using the modified grain method via the MPBPWIN Version 1.43 model (EPIWEB Version 4.1) produced by the U.S. Environmental Protection Agency (EPA) included in the OECD QSAR Toolbox Version 4.2.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Ammonium toluene-4-sulphonate

EC Number:

223-927-4

EC Name:

Ammonium toluene-4-sulphonate

Cas Number:

4124-42-9

Molecular formula:

C7H8O3S.H3N

IUPAC Name:

ammonium 4-methylbenzenesulfonate

Specific details on test material used for the study:

SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: Cc1ccc(cc1)S(=O)(ON(H)(H)(H))=O

Results and discussion

Vapour pressure

Vapour pressure 1

Key result

Temp.:

25 °C

Vapour pressure:

0 mm Hg

Vapour pressure 2

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Any other information on results incl. tables

Table 1: MPBPWIN Version 1.43 model (EPIWEB Version 4.1) Estimated Boiling Point

Type	Number	Boiling Point Description	Coefficient	Value
Group	1	-CH3	21.98	21.98
Group	1	-O- (nonring)	25.16	25.16
Group	4	CH (aromatic)	28.53	114.12
Group	2	-C (aromatic)	30.76	61.52
Group	1	>S(=O)(=O)	171.58	171.58
Group	1	>N< (+5)	340.00	340.00
Equation Constant				198.18
Uncorrected		Boiling point in Kelvin		932.54
Corrected		Boiling point in Kelvin		729.48
Boiling point in °C				456.32

Applicant's summary and conclusion

Conclusions:

The vapour pressure of the material was estimated to be 6.02E-09 mmH, 8.03E-07 Pa at 25 °C.