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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
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) 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)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 estimated or experimentally derived log Kow
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 0.63 (estimated by KOWWIN v1.68)
Key result
Type:
Koc
Value:
2.429 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:
0.386 dimensionless
Temp.:
25 °C
Remarks on result:
other: The substance is not within the applicability domain of the model.

Koc Estimate from Log Kow

Log Kow (Kowwin estimate)

 0.63

Non-Corrected Log Koc (0.55313 logKow + 0.9251)

 1.2736

Fragment Correction(s)

 

1  Nitrogen to non-fused aromatic ring

 -0.0216

2  Nitrogen to Carbon (aliphatic) (-N-C)

 -0.0436

2  Aliphatic Alcohol (-C-OH)

 -0.8229

Corrected Log Koc

 0.3855

Estimated Koc

 2.429 L/kg

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) 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)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

Additional information

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. The MCI module is more reliable than the log Kow method of KOCWIN v2.00, which estimates the KOC based on the n-octanol/water partition coefficient (log Kow: 0.63; KOWWIN v1.68; BASF SE, 2016). The latter method resulted in a Koc of 2.4. These estimates are representative for uncharged molecules; the substance is not within the applicability domain of the estimation models.

 

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

 

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.