2-phenyl-1H-benzimidazole-5-sulphonic acid

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2017-10

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:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSAR R.6

Principles of method if other than guideline:

HenryWin (v3.20): HENRYWIN estimates the Henry's Law Constant of organic compounds at 25 °C using the methodology originally described by Hine and Mookerjee (1975).

GLP compliance:

no

Specific details on test material used for the study:

SMILES : O=S(=O)(O)c(ccc(nc(n1)c(cccc2)c2)c13)c3

Key result

H:

0 Pa m³/mol

Temp.:

25 °C

HENRYWIN (v3.20) Program Results:

=============================

 

Bond Est : 1.31E-014 atm-m3/mole (1.33E-009 Pa-m3/mole)

 

SMILES : O=S(=O)(O)c(ccc(nc(n1)c(cccc2)c2)c13)c3

CHEM  : 1H-Benzimidazole-5-sulfonic acid, 2-phenyl-

MOL FOR: C13 H10 N2 O3 S1

MOL WT : 274.30

CLASS	BOND CONTRIBUTION DESCRIPTION		COMMENT	VALUE
HYDROGEN	8	Hydrogen to Carbon (aromatic) Bonds		-1.2344
HYDROGEN	1	Hydrogen to Oxygen Bonds		3.2318
FRAGMENT	12	Car-Car		3.1657
FRAGMENT	4	Car-Nar		6.5129
FRAGMENT	1	Car-S		0.6345
FRAGMENT	1	Car-Car Ring-to-Ring (biphenyl-type)		0.1490
FRAGMENT	1	O-S	ESTIMATE	0.2100
FRAGMENT	2	O=S (sulfone-type)	ESTIMATE	2.1000
FACTOR	1	Additional aromatic nitrogen(s)		-2.5000
RESULT	BOND ESTIMATION METHOD for LWAPC VALUE		TOTAL	12.270

 

HENRYs LAW CONSTANT at 25 deg C = 1.31E-014 atm-m3/mole

= 5.38E-013 unitless

= 1.33E-009 Pa-m3/mole

 

Conclusions:

Using HENRYWIN v3.20 the Henry's Law constant of the test item was calculated to be 1.33E-09 Pa.m3/mole at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The Henry's Law Constant was calculated using HENRYWIN v3.20 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using HENRYWIN v3.20 the Henry's Law Constant of the test item was calculated to be 1.33E-09 Pa.m3/mole at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

The substance has a low volatility under environmental conditions.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

0

at the temperature of:

25 °C

Additional information

The Henry's law constant can be calculated from the available information on the physical-chemical properties of the substance with Henrywin (EPIWEB 4.1), giving a value of 1.33E-09 Pa·m3/mol. This indicates that the substance has a low volatility under environmental conditions.