Ethylenebis(oxyethylene) bis[3-(5-tert-butyl-4-hydroxy-m-tolyl)propionate]

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

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

Principles of method if other than guideline:

KOCWIN (v2.00): estimation by logKow

GLP compliance:

no

Type of method:

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

Test temperature:

25 °C

Computational methods:

- Other: log Kow used for estimation: 4.70 (experimental value, see chapter 4.7 of IUCLID)

Type:

log Koc

Value:

3.546 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is within the molecular weight and logKow ranges of the model. The number of instances of the identified correction factor exceed the maximum number in one case.

Type:

Koc

Value:

3 517 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is within the molecular weight and logKow ranges of the model. The number of instances of the identified correction factor exceed the maximum number in one case.

Koc Estimate from Log Kow:

-------------------------

Log Kow (User entered  ) ......................... : 4.70

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5248

Fragment Correction(s):

2  Ether, aliphatic (-C-O-C-) .......... : -0.1812

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312

2  Aromatic Hydroxy (aromatic-OH) ....... : 0.3337

Corrected Log Koc .................................. : 3.5461

 

Estimated Koc: 3517 L/kg  <===========

Reference 2

Endpoint:

adsorption / desorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

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

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

Test temperature:

25 °C

Type:

log Koc

Value:

6.282 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is within the moelcular weight range of the model. The number of instances of the identified correction factor exceeds the maximum number in one instance.

Type:

Koc

Value:

1 614 000 L/kg

Temp.:

25 °C

Remarks on result:

other: The substance is within the moelcular weight range of the model. The number of instances of the identified correction factor exceeds the maximum number in one instance.

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 19.590

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.8122

Fragment Correction(s):

2  Ether, aliphatic (-C-O-C-) .......... : -1.7432

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

2  Aromatic Hydroxy (aromatic-OH) ....... : -0.1932

Corrected Log Koc .................................. : 6.2819

 

Estimated Koc: 1.914e+006 L/kg  <===========

Description of key information

Based upon a calculated logKoc adsorption to solid soil phase is expected.

Additional information

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 CAS 36443-68-2 (Q)SAR results were used for adsorption/desorption. 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 adsorption/desorption are not provided.

The log Koc was calculated by using EPI Win. The values range from 3.5461 (estimated from logKow with input of the experimetally derived logKow of 4.7) to 6.2819 (estimated from molecular connectivity index).