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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Due to the presence of a carboxylic acid functional group, the test material was not suited to the high performance liquid chromatography (HPLC) estimation method as detailed in Method C19 of Commission Directive 2001/59/EEC. The method is not valid for organic acids. Therefore the adsorption coefficient was estimated by Quantitative Structure Activity Relationships (QSAR) calculation using an experimental partition coefficient value supplied by the Sponsor. The details of the calculation are provided in the technical guidance documents in support of Commission Directive 93/67/EEC on risk assessment for new notified substances and the Commission Regulation (EC) 1488/94 on risk assessment for exiting substances. GLP study
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
no guideline followed
Principles of method if other than guideline:
The details of the calculation are provided in the technical guidance documents in support of Commission Directive 93/67/EEC on risk assessment for new notified substances and the Commission Regulation (EC) 1488/94 on risk assessment for exiting substances.
GLP compliance:
yes (incl. certificate)
Remarks:
2003-02-13
Type of method:
other: (Q)SAR
Computational methods:
The test material was assigned the class of nonhydrophobic.
The adsorption coefficient (log 10 K oc ) was calculated from the partition coefficient (log 10 P ow ) using Equation 5.1.
log 10 K oc = 0.52 log 10 P ow + 1.02 (Equation 5.1 )
= (0.52 x 2.2) + 1.02
= 2.16
Type:
log Koc
Value:
ca. 2.16
Remarks on result:
other: Using a QSAR calculation the adsorption coefficient (log Koc ) has been estimated to be 2.16.
Validity criteria fulfilled:
yes
Conclusions:
Using a QSAR calculation the adsorption coefficient (log Koc) has been estimated to be 2.16.
Executive summary:

Adsorption Coefficient.

Estimated as log 10 K oc 2.16, by Quantitative Structure Activity Relationships (QSAR) calculation using an experimental partition coefficient value supplied by the Sponsor. The details of the calculation are provided in the technical guidance documents in support of Commission Directive 93/67/EEC on risk assessment for new notified substances and the Commission Regulation (EC) 1488/94 on risk assessment for existing substances. The HPLC method as detailed in Method C19 of Commission Directive 2001/59/EEC was not valid for the test material due to the presence of a carboxylic acid functional group.

The test material was assigned the class of nonhydrophobic.

The adsorption coefficient (log 10 K oc ) was calculated from the partition coefficient (log 10 P ow ) using Equation 5.1. log 10 K oc = 0.52 log 10 P ow + 1.02 (Equation 5.1)

= (0.52 x 2.2) + 1.02

= 2.16

Using a QSAR calculation the adsorption coefficient (log 10 K oc ) has been estimated to be 2.16.

Description of key information

Using the Quantitative Structure Activity Relationships (QSAR) calculation the adsorption coefficient (log Koc) of the test item has been estimated to be 2.16.

Key value for chemical safety assessment

Koc at 20 °C:
398.12

Additional information