6-methylbenzotriazole

Partition coefficient

Administrative data

Endpoint:

partition coefficient

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE
EPIWIN software by US-EPA

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
n(nnc1ccc(c2)C)c12

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The model and the training and validation sets are published by US Environmental Protection Agency (USA).
The experimental Log Kow values in the training set and validation set were measured using one or more methods equivalent or similar to the following guidelines:
- Shake Flask method (OECD TG 107)
- HPLC method (OECD TG 117)
- Slow Stirring method (OECD TG 123)
Plus relevant EU (1992 as amended) and US EPA OPPTS (1982 as amended) and ASTM (1993) methods may be also used where appropriate.
A full list of experimental Log Kow reference citations is provided in the KOWWIN help menu with additional reference citations.

5. APPLICABILITY DOMAIN
The intended application domain is organic chemicals. Inorganic and organometallic chemicals generally are outside the domain.
The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98

Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log P estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.

6. ADEQUACY OF THE RESULT
The organic substance 1H-Benzotriazole, 5-methyl- lies within the applicability domain with a molecular weight of 133.15.

Data source

Reference

Reference Type:

publication

Title:

Unnamed

Year:

2011

Materials and methods

Test guideline

Guideline:

other:

Principles of method if other than guideline:

The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.  A journal article by Meylan and Howard (1995) describes the program methodology

Test material

Test material information

Constituent 1

Reference substance name:

6-methylbenzotriazole

EC Number:

205-265-8

EC Name:

6-methylbenzotriazole

Cas Number:

136-85-6

Molecular formula:

C7H7N3

IUPAC Name:

6-methylbenzotriazole

Test material form:

solid

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

1.71

Remarks on result:

other: The substance is within the applicability domain of the model