Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Link to relevant study record(s)

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