Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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 adequate and reliable documentation / justification
Justification for type of information:
Modelled data provided. Sufficient for assessment.

Data source

Reference
Reference Type:
other: modelled data
Title:
EPISUITE 4.1 Results for F-37
Author:
U.S. EPA
Year:
2018
Bibliographic source:
U.S. EPA
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled data using an accepted model.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.87
Temp.:
25 °C
pH:
7

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 0.87

SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1

CHEM : F-37

MOL FOR: C14 H17 N1 O4

MOL WT : 263.30

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586

Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505

Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236

Factor| 1 | Di-N urea/acetamide aromatic correction |-0.7203 | -0.7203

Factor| 1 | C-(C(=O)-)-C(=O)N structure correction | 0.9755 | 0.9755

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 0.8664

Applicant's summary and conclusion

Conclusions:
The log Kow was estimated to be 0.87.
Executive summary:

The model results are as follows:

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 0.87

SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1

CHEM : F-37

MOL FOR: C14 H17 N1 O4

MOL WT : 263.30

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586

Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505

Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236

Factor| 1 | Di-N urea/acetamide aromatic correction |-0.7203 | -0.7203

Factor| 1 | C-(C(=O)-)-C(=O)N structure correction | 0.9755 | 0.9755

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 0.8664