Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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 with Episuite v4.1

Data source

Reference
Title:
Unnamed
Year:
2013

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
2-methylresorcinol
EC Number:
210-155-8
EC Name:
2-methylresorcinol
Cas Number:
608-25-3
Molecular formula:
C7H8O2
IUPAC Name:
2-methylbenzene-1,3-diol

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : Oc(c(c(O)cc1)C)c1

CHEM : 1,3-Benzenediol, 2-methyl-

MOL FOR: C7 H8 O2

MOL WT : 124.14

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.215

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.7972

Fragment Correction(s):

2 Aromatic Hydroxy (aromatic-OH) ....... : -0.1932

Corrected Log Koc .................................. : 2.6040

Estimated Koc: 401.8 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 1.58

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.7990

Fragment Correction(s):

2 Aromatic Hydroxy (aromatic-OH) ....... : 0.3337

Corrected Log Koc .................................. : 2.1327

Estimated Koc: 135.7 L/kg <===========

Applicant's summary and conclusion