Hexamethylene diisocyanate, oligomers, reaction products with 3-methoxypropylamine

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

CAS No.: 162492-07-1; Batch No.: lab; Purity: unknown by the sponsor, treated as 100% pure; Appearance: white to off-white solid

Analytical method:

liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.6

Temp.:

23 °C

Remarks on result:

other: no information on pH

Details on results:

For the major component Pow is 3.6+E1 (log Pow = 1.6) at 23.0 ± 0.5 °C. For impurities, Pow values range from <2.0 to 6.4+E4 (log Pow between the <0.3 and 4.8) except for one impurity for which Pow is >1.6+E6·(log Pow value >6.2).
The results of the calculation method and the HPLC method are not in agreement. Since the HPLC method is a more accurate method than the Calculation method, the result of the HPLC method are reported.

Conclusions:

Under the study conditions, for the major component the Pow was 3.6+E1 (log Pow = 1.6) at 23.0 ± 0.5 °C for the major constituent. For the impurities, Pow values ranged from <2.0 to 6.4+E4 (log Pow between the <0.3 and 4.8) except for one impurity for which the Pow was >1.6+E6·(log Pow value >6.2)

Executive summary:

A study was conducted to determine partition coefficient according to OECD Guideline 117 and EU Method A.8, in compliance with GLP. Three main HPLC tests were performed. Two tests were performed using 75/25 (v/v) methanol/Milli-Q water as the mobile phase and one using 60/40 (v/v) methanol/Milli-Q water. For all tests, a 125 mm LiChrospher 100 RP-18 column (Merck) and a spectrophotometric detector set to read the absorbance at 210 nm was used. In the chromatograms, several peaks were observed. Under the study conditions, for the major component the Pow was 3.6+E1 (log Pow = 1.6) at 23.0 ± 0.5 °C for the major constituent. For the impurities, Pow values ranged from <2.0 to 6.4+E4 (log Pow between the <0.3 and 4.8) except for one impurity for which the Pow was>1.6+E6·(log Pow value >6.2) (Brekelmans, 2003).

Description of key information

The partition coefficient was determined according to OECD Guideline 117 and EU Method A.8 (Brekelmans, 2003).

Key value for chemical safety assessment

Log Kow (Log Pow):

1.6

at the temperature of:

23 °C

Additional information

Log Pow of the major constituent of the test substance.