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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
-1.33
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 of Reaction mass of SIBX

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate):-1.33

SMILES : O(C(CC)C)C(S([Na]))=S

CHEM : Log Kow(version 1.68 estimate): -1.33

CHEM : Carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt

MOL FOR: C5 H9 O1 S2 Na1

MOL WT : 172.24

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911

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

Frag | 1 | -S- [aliphatic attach] |-0.4045 | -0.4045

Frag | 1 | -C(=S)-O [aliphatic attach] |-0.4000**| -0.4000

Factor| 1 | misc-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |-2.7000**| -2.7000

Const | | Equation Constant | | 0.2290

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

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

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

Log Kow = -1.3284

MOL FOR: C5 H9 O1 S2 Na1

MOL WT : 172.24

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911

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

Frag | 1 | -S- [aliphatic attach] |-0.4045 | -0.4045

Frag | 1 | -C(=S)-O [aliphatic attach] |-0.4000**| -0.4000

Factor| 1 | misc-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |-2.7000**| -2.7000

Const | | Equation Constant | | 0.2290

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

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

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

Log Kow = -1.3284

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 -1.33 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.33 for this substance.

Endpoint:
partition coefficient
Data waiving:
other justification
Justification for data waiving:
other:

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.33 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.33
at the temperature of:
20 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.33 for this substance.

According “ANNEX VII - STANDARD INFORMATION REQUIREMENTS FOR SUBSTANCES MANUFACTURED OR IMPORTED IN QUANTITIES OF ONE TONNE OR MORE” AND the Adaptations of the standard physico-chemical testing requirements under REACH, the study for Partition coefficient n-octanol/water (Kow))does not need to be conducted if :

This data does not need to be determined if the substance is purely inorganic.

The test can not be technically performed if:

– the substance decomposes;

– the substance is a surface-active substance (as it interferes with partitioning);

– the substance reacts violently during the performance of the test;

– the substance does not sufficiently dissolve in water or in octanol;

– it is not possible to obtain a sufficiently pure substance.

This substance dissociate in aqueous solution.

Therefore testing for Partition coefficient n-octanol/water (Kow)) does not need to be performed.