Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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EC number: 201-879-5 | CAS number: 89-05-4
Additional ecotoxological information
Administrative data
- Endpoint:
- additional ecotoxicological information
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Title:
- Unnamed
- Year:
- 2 010
Materials and methods
Test guideline
- Guideline:
- other: QSAR
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Benzene-1,2,4,5-tetracarboxylic acid
- EC Number:
- 201-879-5
- EC Name:
- Benzene-1,2,4,5-tetracarboxylic acid
- Cas Number:
- 89-05-4
- Molecular formula:
- C10H6O8
- IUPAC Name:
- benzene-1,2,4,5-tetracarboxylic acid
Constituent 1
Results and discussion
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(O)c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)c1
CHEM : 1,2,4,5-Benzenetetracarboxylic acid
MOL FOR: C10 H6 O8
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.252
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.9015
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 3.2766
Estimated Koc: 1891 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.15
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.0081
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -0.7694
Corrected Log Koc .................................. : 0.2387
Estimated Koc: 1.733 L/kg <===========
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* NOTE: *
* The Koc of this structure may be sensitive to pH! The estimated *
* Koc represents a best-fit to the majority of experimental values *
* however, the Koc may vary significantly with pH. *
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Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
