1,3-dichloropropan-2-ol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

4 October 2017 to 12 January 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Sponsor and ZMG-197685
- Expiration date of the lot/batch: 09 December 2017
- Purity test date: 28 December 2016

Analytical method:

gas chromatography

Key result

Type:

Pow

Partition coefficient:

5.9

Temp.:

19.7 °C

pH:

ca. 7

Key result

Type:

log Pow

Partition coefficient:

0.8

Temp.:

19.7 °C

pH:

ca. 7

Details on results:

Pow Calculation
The Pow of the test item was calculated to be 1.6 x 10^1 (log Pow 1.2) using the Rekker calculation method.

pK_aValues

No pK_avalues for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

The pK_avalues in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method. The results are given in Table 7.

Table 7

Acidic
RRCHOH	pKa13.2

The results of the shake flask method are given inTable 8andTable 9.

The analyzed concentration of the stock solution was 2.36 g/L. Based on this the nominal quantity of the test item in the test samples was 4.72 mg. The recoveries were determined according to this value.

The log P_owvalues were within the criterion range of ± 0.3 log units. The Pow and log Pow of the test item is given as the mean value of all measurements.

Small responses of the test item were detected in the pretreated samples from the blank mixture. As its contribution to the octanol samples was small and the recovery approximated 100%, this had no impact on the results of the study. The pH of the blank samples was pH 6.8 – 7.0.

Table 8

Ratio n-octanol : water [v:v]	Analyzed concentration		Pow		log Pow	pH
	n-octanol [g/L]	water [g/L]	individual	mean
1:1	0.640	0.108	5.9´10^0	6.0´10^0	0.8	6.8
	0.641	0.107	6.0´10^0		0.8	7.0
1:2	0.851	0.146	5.8´10^0	5.9´10^0	0.8	7.0
	0.847	0.142	6.0´10^0		0.8	6.9
2:1	0.522	0.0882	5.9´10^0	5.9´10^0	0.8	6.9
	0.521	0.0899	5.8´10^0		0.8	7.0
Mean			5.9´10^0		0.8
Standard deviation			8.3´10^-2

Table 9

Ratio n-octanol : water [v:v]	Analyzed quantity			Recovery [%]
	n-octanol [mg]	water [mg]	total [mg]
1:1	3.84	0.647	4.49	95
	3.85	0.640	4.48	95
1:2	3.40	1.17	4.57	97
	3.39	1.13	4.52	96
2:1	4.17	0.353	4.53	96
	4.17	0.360	4.53	96

Conclusions:

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of 1,3-dichloro-2-propanol.
The Pow value of the test item was 5.9 . It corresponds with a log Pow value of 0.8.

Description of key information

The shake flask method at neutral pH was appliedfor the determination of the partition coefficient (P_ow) of 1,3-dichloro-2-propanol.

The P_owvalue of the test item was 5.9. It corresponds with a log P_owvalue of 0.8.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.8

at the temperature of:

20 °C