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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2018-03-29
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Guideline:
other: QSAR calculation
Version / remarks:
KOCwin vs. 2.0 EpiSuite (US-EPA)
Principles of method if other than guideline:
scientifically accepted QSAR calcualation
GLP compliance:
no
Type of method:
other: scientifically accepted QSAR calcualation

Test material

Constituent 1
Chemical structure
Reference substance name:
Butanoic acid, 4-amino-4-oxosulfo-, N-coco alkyl derivs., monosodium salts, compds. with triethanolamine
EC Number:
308-662-5
EC Name:
Butanoic acid, 4-amino-4-oxosulfo-, N-coco alkyl derivs., monosodium salts, compds. with triethanolamine
Cas Number:
98171-53-0
IUPAC Name:
Butanoic acid, 4-amino-4-oxosulfo-, N-coco alkyl derivs., monosodium salts, compds. with triethanolamine

Study design

Test temperature:
not required

HPLC method

Details on study design: HPLC method:
not required

Batch equilibrium or other method

Analytical monitoring:
not required
Computational methods:
by QSAR (KOCwin vs. 2.0 of EpiSuite, US EPA)

Results and discussion

Adsorption coefficient
Key result
Sample No.:
#1
Type:
log Koc
Value:
0.372 L/kg
pH:
7
Temp.:
20 °C

Any other information on results incl. tables

See attachment : Adsorption & Desorption values - modelled log KOC in chap. 13

In order to deviate PNEC values for sediment and soil organisms to be used in the risk assessment, a KOC value was modelled on the basis of log POW values by QSAR (KOCwin vs. 2.0 of EpiSuite, US EPA). The individual KOC values were used to derive a weighted mean log KOC. Therefore the individual log KOC values were multiplied with the individual amount according to their share of the UVCB, and subsequently summed up. The modelled log KOW value is 0.372.

In order to verify that the substructures are in the applicability domain confirming calcualtions were performed for the substructure in the QSAR tool Catalogic 5.12.1 (part of OECD toolbox). By choosing the model BCF base-line model v. 02.09), the structures were checked for the applicability domain and the log KOW (alsovalid for EpiSuite). All substructures are in the applicability domain of KOCwin v.2.0 and Catalogic 5.12.1.

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Executive summary:

In order to determine a KOC value, modelling on the basis of log KOW values by QSAR (KOCwin vs. 2.0 of EpiSuite, US EPA) was performed. The individual KOC values of the homologues were used to derive a weighted mean log KOC. Therefore, the individual log KOC values were multiplied with the individual amount according to the shares of the homologues in the UVCB, and subsequently summed up to create a define value. The deviated log KOC value is 0.372.