Registration Dossier
Registration Dossier
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EC number: 262-810-2 | CAS number: 61477-95-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- The calculation was using the scientific acceptable software program as recommended in REACH Guideline R.6 under REACH Regulation (EC) No 1907/2006.
SMILES (used for QSAR prediction): C(=O)(O)c1ccc(S(=O)(O)=NCl)cc1
ID of substance (used for QSAR prediction)
EC Number 262-810-2 Registry Number 61477-95-0 PubChem CID
Chemical Name monalazone disodium
Molecular Formula C7 H6 CL1 N1 O4 S1 Molecular weight (g/mole) 235.64 - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Sample No.:
- #1
- Type:
- Koc
- Value:
- 11.22 L/kg
- Remarks on result:
- other: Koc Estimate from MCI
- Sample No.:
- #2
- Type:
- Koc
- Value:
- 12.35 L/kg
- Remarks on result:
- other: Koc Estimate from Log Kow:
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 1.092 dimensionless
- Remarks on result:
- other: Koc Estimate from Log Kow
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 1.05 dimensionless
- Remarks on result:
- other: Koc Estimate from MCI
Reference
SMILES : c1cc(ccc1C(=O)O([Na]))S(=O)(=O)N([Na])CL
CHEM : Monalazone disodium
MOL FOR: C7 H4 CL1 N1 O4 S1 Na2
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.470
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9728
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
1 Miscellaneous S(=O) group .......... : -1.2980
Corrected Log Koc .................................. : 1.0499
Estimated Koc: 11.22 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 1.40
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.6995
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -0.7694
1 Miscellaneous S(=O) group .......... : 0.1614
Corrected Log Koc .................................. : 1.0916
Estimated Koc: 12.35 L/kg <===========
Description of key information
Estimated log Koc is 1.09
Key value for chemical safety assessment
- Koc at 20 °C:
- 1.092
Additional information
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