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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:
3.318
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-isopropyl ethylthiocarbamate (IPETC)

 

Method

 

Results

Remarks

Reference

QSAR estimate

 

Log Kow (version 1.68 estimate): 3.32

 

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

CHEM  : Carbamothioic acid, ethyl-, O-(1-methylethyl) ester

MOL FOR: C6 H13 N1 O1 S1

MOL WT : 147.24

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-CH3   [aliphatic carbon]      | 0.5473 | 1.6419

-CH2-  [aliphatic carbon]       | 0.4911 | 0.4911

-CH    [aliphatic carbon]       | 0.3614 | 0.3614

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

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

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

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

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

 Const |    | Equation Constant     | 0.2290

An estimated coefficient (**) used                 

                  Log Kow  =  3.3180

 

 

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 -1.82 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 3.32 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.32
at the temperature of:
25 °C

Additional information

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