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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
KOCWIN Program (v2.00)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=S(=O)(NN)c(ccc(Oc(ccc(S(=O)(=O)NN)c1)c1)c2)c2

4. APPLICABILITY DOMAIN (AD)
Falls within the AD of the model for molecular weight (MW):
MW of OBSH: 348

Training Set Molecular Weights:
Minimum MW:  32.04
Maximum MW:  665.02
Average MW:  224.4

Validation Molecular Weights:
Minimum MW:  73.14
Maximum MW:  504.12
Average MW:  277.8
Principles of method if other than guideline:
KOCWIN Program (v2.00)
SMILES : O=S(=O)(NN)c(ccc(Oc(ccc(S(=O)(=O)NN)c1)c1)c2)c2
CHEM : Benzenesulfonic acid, 4,4 -oxybis-, dihydrazide
MOL FOR: C12 H14 N4 O5 S2
MOL WT : 358.39

- Koc Estimate from MCI
- Koc Estimate from Log Kow
GLP compliance:
no
Type of method:
other: QSAR KOCWIN v2.01
Computational methods:
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=S(=O)(NN)c(ccc(Oc(ccc(S(=O)(=O)NN)c1)c1)c2)c2
CHEM : Benzenesulfonic acid, 4,4 -oxybis-, dihydrazide
MOL FOR: C12 H14 N4 O5 S2
MOL WT : 358.39
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.781
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2200
Fragment Correction(s):
1 Ether, aromatic (-C-O-C-) ........... : -0.6791
2 Miscellaneous S(=O) group .......... : -2.5960
Corrected Log Koc .................................. : 2.9449
Estimated Koc: 880.9 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.08
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.9694
Fragment Correction(s):
1 Ether, aromatic (-C-O-C-) ........... : 0.0559
2 Miscellaneous S(=O) group .......... : 0.3229
Corrected Log Koc .................................. : 1.3482
Estimated Koc: 22.29 L/kg <===========
Type:
log Koc
Value:
2.945
Remarks on result:
other: Koc Estimate from MCI
Type:
log Koc
Value:
1.348
Remarks on result:
other: Koc Estimate from Log Kow
Validity criteria fulfilled:
not applicable
Conclusions:
Log Koc Estimate from MCI: 2.9449, log Koc Estimate from Log Kow: 1.3482
Executive summary:

The adsorption/desorption coefficient was estimated with EPISUITE, KOCWIN Program (v2.00). OBSH falls in the applicablility domain of the model. The following results were obtained:


Corrected Log Koc .................................. : 2.9449
Estimated Koc: 880.9 L/kg <===========


Corrected Log Koc .................................. : 1.3482
Estimated Koc: 22.29 L/kg <===========


 

Description of key information

The adsorption/desorption coefficient was estimated with EPISUITE, KOCWIN Program (v2.00). The following results were obtained:


Corrected Log Koc .................................. : 2.9449
Estimated Koc: 880.9 L/kg <===========


Corrected Log Koc .................................. : 1.3482
Estimated Koc: 22.29 L/kg <===========


The conservative value of 2.94 is used for the chemical safety assessment.

Key value for chemical safety assessment

Koc at 20 °C:
881

Additional information