2,2'-phenyliminodiethanol

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter

Reference 2

Endpoint:

adsorption / desorption

Remarks:

adsorption

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

Remarks:

Number of instances of the identified correction factor slightly exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide). However, this difference is not considered being critical. Therefore, it is concluded, that the substance is within the applicability domain.

Justification for type of information:

1. SOFTWAREEstimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)2. MODEL (incl. version number)KOCWIN v2.003. 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 KOC for the uncharged molecule at 25 °C; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more (see also attached QPRF).- See attached QPRF for reliability assessment.

Principles of method if other than guideline:

KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)

GLP compliance:

no

Type of method:

other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI

Specific details on test material used for the study:

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

Test temperature:

25 °C

Key result

Type:

Koc

Value:

10 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model.

Key result

Type:

log Koc

Value:

0.342 dimensionless

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model.

Koc Estimate from MCI:

First Order Molecular Connectivity Index	6.381
Non-Corrected Log Koc (0.5213 MCI + 0.60)	3.9260
Fragment Correction(s)
1  Nitrogen to non-fused aromatic ring	-0.5225
2  Nitrogen to Carbon (aliphatic) (-N-C)	-0.4255
2  Aliphatic Alcohol (-C-OH)	-2.6358
Corrected Log Koc	0.3422
Over Correction Adjustment to Lower Limit Log Koc	1.0000
Estimated Koc	10 L/kg

Description of key information

Adsorption to the solid soil phase is not expected.

Key value for chemical safety assessment

Koc at 20 °C:

10

Additional information

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 adsorption potential. 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 adsorption potential are not provided.

Assessment

In accordance with column 2 of REACH Annexes VIII and IX, the study does not need to be conducted if based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient), or the substance and its relevant degradation products decompose rapidly. The substance has an estimated log Kow of 0.63 (25 °C, uncharged molecule; KOWWIN v 1.68; BASF SE, 2016).

In order to assess the adsorption potential of the substance, the Koc value was estimated using QSAR models. According to the MCI method of the KOCWIN v2.00 module of EPI Suite v4.11, 2,2'-phenyliminodiethanol has a Koc of 10. This estimate is representative for uncharged molecules; the substance is within the applicability domain of the estimation models.

 

It can be concluded that adsorption to the solid soil phase is not to be expected.