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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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:
2012

Materials and methods

Test guideline
Guideline:
other: QSAR
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
5-aminosalicylic acid
EC Number:
201-919-1
EC Name:
5-aminosalicylic acid
Cas Number:
89-57-6
Molecular formula:
C7H7NO3
IUPAC Name:
5-amino-2-hydroxybenzoic acid

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(O)c(c(O)ccc1N)c1

CHEM : Benzoic acid, 5-amino-2-hydroxy-

MOL FOR: C7 H7 N1 O3

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 5.109

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.2632

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

* Organic Acid (-CO-OH) ............... : -1.6249

1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 1.0192

Estimated Koc: 10.45 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 0.98

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.4672

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.0216

* Organic Acid (-CO-OH) ............... : -0.7694

1 Aromatic Hydroxy (aromatic-OH) ....... : 0.1668

Corrected Log Koc .................................. : 0.8430

Estimated Koc: 6.967 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