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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
In accordance with column 2 of REACH Annex IX, the adsorption/desorption screening test does not need to be conducted as the substance can be expected to have a low potential for adsorption based on its intrinsic properties (log Kow <3). However, a Koc value is required for the sediment and soil PNEC derivations. Therefore, a QSAR value is proposed.
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Validated QSAR.
Type of method:
other: QSAR
Media:
soil
Key result
Type:
Koc
Value:
239.2 L/kg
Temp.:
20 °C
Matrix:
Soil
Executive summary:

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test (required in § 9.3.1) does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol-water partition coefficient (log Pow = 2.86). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software. 2,2'-Isopropylidenebis(p-phenyleneoxy)diethanol has 2 ether aromatic and 2 aliphatic alcohol groups, which falls in the scope of the MCI model, as indicated in appendix D of the user manual of Kocwin 2.0. Koc=239.2 L/kg

Description of key information

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test (required in § 9.3.1) does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol-water partition coefficient (log Pow = 2.86). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software. 2,2'-Isopropylidenebis(p-phenyleneoxy)diethanol has 2 ether aromatic and 2 aliphatic alcohol groups, which falls in the scope of the MCI model, as indicated in appendix D of the user manual of Kocwin 2.0. Koc=239.2 L/kg

Key value for chemical safety assessment

Koc at 20 °C:
239

Additional information

[LogKoc: 2.38]