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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
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:
QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR method. KOWWIN v1.68
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.81
Temp.:
25 °C
pH:
7
Details on results:
The standard error cited for the QSAR is 0.33.

Overview of QSARs estimations on Partition coefficient O-isobutyl ethylthiocarbamate

 

Method

 

Results

Remarks

Reference

QSAR estimate

 Log Kow(version 1.68 estimate): 3.81

SMILES : O(C(=NCC)S)CC(C)C

CHEM   : Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester

MOL FOR: C7 H15 N1 O1 S1

MOL WT : 161.26

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION          COEFF  |  VALUE

Frag  |  3  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.6419

Frag  |  2  |  -CH2-   [aliphatic carbon]                | 0.4911  |  0.9822

Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614

Frag  |  1  |  C     [aliphatic carbon - No H, not tert] | 0.9723  |  0.9723

Frag  |  1  |  -O-     [oxygen, aliphatic attach]        |-1.2566  | -1.2566

Frag  |  1  |  -SH     [aliphatic attach]                |-0.0001  | -0.0001

Frag  |  1  |  -N=C     [aliphatic attach]               |-0.0010  | -0.0010

Factor|  1  |  S(-C-O-)(-C=N)  structure correction      | 0.8800**|  0.8800

Const |     |  Equation Constant                         |         |  0.2290

NOTE  |     |  An estimated coefficient (**) used                  |

                                                        Log Kow   =   3.8091

 

 

Valid with restrictions (2); QSAR method;

Estimated values

KOWWIN (v.1.68)

 

Conclusions:
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.81 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.32 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.81  for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.81
at the temperature of:
25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.81  for this substance.