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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, limitations in design and reporting but otherwise adequate for assessment
Justification for type of information:
QSAR prediction.
Principles of method if other than guideline:
(Q)SAR: QSAR linear regression analysis equations were developed utilizing Molecular Connectivity Index (MCI).
GLP compliance:
no
Type of method:
other: estimated by QSAR
Media:
soil
Specific details on test material used for the study:
n.a.
Test temperature:
n.a.
Details on study design: HPLC method:
n.a.
Analytical monitoring:
not required
Details on sampling:
n.a.
Details on matrix:
n.a.
Details on test conditions:
n.a.
Computational methods:
n.a.
Key result
Remarks on result:
other: QSAR
Remarks:
QSAR
Details on results (HPLC method):
n.a.
Adsorption and desorption constants:
n.a.
Recovery of test material:
n.a.
Concentration of test substance at end of adsorption equilibration period:
n.a.
Concentration of test substance at end of desorption equilibration period:
n.a.
Transformation products:
not measured
Details on results (Batch equilibrium method):
n.a.
Statistics:
Koc was estimated with the Kocwin software v2.00 (MCI method). Thioglycolic acid is a small linear molecule with one terminal carboxilic group and one terminal mercaptan group. According to its descriptors, it falls in the scope of the MCI model, as indicated in appendix D of the KOCWIN v2.00 user manual.
Validity criteria fulfilled:
not applicable
Conclusions:
Log Koc was estimated by QSAR using the MCI method. Log Koc = 1.44
Executive summary:

Log Koc was estimated with KOCWIN v2.0 of the Episuite v4.11 software by QSAR using the MCI method. The descriptors of thioglycolic acid fall in the scope of the MCI model, as indicated in appendix D of the KOC user manual. Log Koc = 1.44

Description of key information

Log Koc was estimated with KOCWIN v2.0 of the Episuite v4.11 software by QSAR using the MCI method. The descriptors of thioglycolic acid fall in the scope of the MCI model, as indicated in appendix D of the KOC user manual. Log Koc = 1.44

Key value for chemical safety assessment

Koc at 20 °C:
1.44

Additional information

[LogKoc: 0.158]