Sodium O-isobutyl dithiocarbonate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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 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.

Reference 2

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.