Registration Dossier

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