Reaction mass of 1,2-dichloropropane and 3-chloropropene and 3,3-dichloropropene

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

October 2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed according to relevant tests guidelines under GLP conditions

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Reference

Name:

Unnamed

Type:

Constituent

Type:

Constituent

Type:

Constituent

Details on test material:

Identification 1,2-Dichloropropane 75
Molecular formula C3H6Cl2
Molecular weight 112.99
CAS Number 78-87-5
Description Clear grey liquid (determined at NOTOX)
Batch RBA100720A (taken from label)
Purity CAS Number
>=65 - <= 80% 1,2-Dichloropropane 78-87-5
>= 8 - <= 20% 2,3-Dichloropropene 78-88-6
>=10 - <= 13% 1,1-Dichloropropene 563-58-6
>= 9 - <= 18% 1,3-Dichloropropene 542-75-6
>= 1 - <= 3% 3-Chloropropene 107-05-1
<= 0.3% Benzene 71-43-2
Test substance storage In refrigerator (2-8°C) protected from light
Stability under storage conditions Stable
Expiry date 23 July 2011 (allocated by NOTOX, 1 year after receipt of the test substance)

Study specific test substance information:
Test substance handling Use amber-coloured glassware or wrap container in tin-foil.

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

2.2

pH:

7

Remarks on result:

other: major component of the reaction mass

Details on results:

CALCULATION METHOD:
Calculation of the Pow
The Pow of the test substance was calculated to be 1.82 x 10 2 (log Pow 2.26) using the Rekker calculation method.

Calculation of the pKa
No pKa values for acidic and basic groups in the molecular structure of the test substance in the logarithm range of 1 - 14 were calculated.

HPLC METHOD
In the chromatogram of the test solution, one large peak and two relatively small test substance peaks were observed. It was assumed that the large peak derived from the major component of the test substance, whereas the small peaks derived from the other test substance related compounds.

The results of the HPLC method are given in the Table 9. The equation of the regression line of the calibration curve of the log K of the reference substances as function of log Pow was: log k’ = 0.511 ´ log Pow – 0.737 (r = 0.996, n = 12).

Any other information on results incl. tables

Table 9           P_owof the test substance

Substance	tr,1 [min]	tr,2 [min]	mean tr (n=2)	log Pow	Pow	Area %
Formamide (t0)	1.302	1.300	1.301
Benzylalcohol	2.092	2.095	2.094	1.1
Nitrobenzene	3.568	3.572	3.570	1.9
Toluene	8.081	8.091	8.086	2.7
Bromobenzene	9.467	9.478	9.473	3.0
1,4-Dichlorobenzene	14.136	14.156	14.146	3.4
Biphenyl	25.183	25.214	25.199	4.0
Minor component I	3.324	3.322	3.323	1.8	6.6 x 10^2	4.9
Minor component II	4.153	4.182	4.168	2.1	1.3´10^2	13
Major component	4.394	4.393	4.394	2.2	1.5´10^2	82

 

Applicant's summary and conclusion

Conclusions:

The HPLC method at neutral pH was chosen for the determination of the partition coefficient of the reaction mass containing mainly 1,2-Dichloropropane.

The Pow and log Pow value of the test substance was:

Test substance Pow log Pow Area %

Minor component I 6.6 x 10 2 1.8 4.9
Minor component II 1.3 x 10 2 2.1 13
Major component 1.5 x 10 2 2.2 82