2,2'-phenyliminodiethanol

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

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. SOFTWAREEstimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)2. MODEL (incl. version number)HENRYWIN v3.203. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the HLC for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).- See attached QPRF for reliability assessment.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Calculation of Henry's Law Constant. Software used: SRC HENRYWIN v3.20: Bond estimation method

GLP compliance:

no

Specific details on test material used for the study:

- Other: SMILEScode: OCCN(c(cccc1)c1)CCO

Key result

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

Result table for Bond Contribution method from HENRYWIN v3.20

CLASS	BOND CONTRIBUTION DESCRIPTION	COMMENT	VALUE
HYDROGEN	8 Hydrogen to Carbon (aliphatic) Bonds		-0.9574
HYDROGEN	5 Hydrogen to Carbon (aromatic) Bonds		-0.7715
HYDROGEN	2 Hydrogen to Oxygen Bonds		6.4635
FRAGMENT	2 C-C		0.2326
FRAGMENT	2 C-N		2.6020
FRAGMENT	2 C-O		2.1709
FRAGMENT	6 Car-Car		1.5828
FRAGMENT	1 Car-N		0.7304
FACTOR	1 Additional aliphatic alcohol -OH(s)		-3.0000
FACTOR	1 Di-N-substituted N (to aromatic)		-0.9700
RESULT	BOND ESTIMATION METHOD for LWAPC VALUE	TOTAL	8.083
HENRYs LAW CONSTANT at 25 deg C			= 2.02E-010 atm-m3/mole
			= 8.25E-009 unitless
			= 2.05E-005 Pa-m3/mole

Description of key information

From the water surface the substance will not evaporate into the atmosphere.

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 was calculated by the bond estimation method of HENRYWIN v3.20 (EPISuite v 4.11) to be 2.05E-05 Pa m³/mol. The estimation refers to the uncharged molecule. The substance is within the applicability domain of the model. Based on the calculated data the substance is not expected to evaporate into the atmosphere from the water surface.

 

QSAR-disclaimer:

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.

 

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

 

For the assessment of 2,2'-phenyliminodiethanol (Q)SAR results were used for the estimation of the Henry’s Law constant. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.

 

Therefore, further experimental studies on the Henry’s Law Constant are not provided.