Fatty acids, tall-oil, reaction products with boric acid (H3BO3) and diethanolamine

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

10-01-2012 to 23-04-22012

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)

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

> 9.4

Temp.:

40 °C

pH:

6.8

Details on results:

See Appendix I attached.

Conclusions:

The partition coefficient of the test item has been determined to be >2.51E09, Log Pow > 9.4 and by extrapolation of the calibration curve using the mean retention time of 85.174 minutes, the log Pow is > 11.7.

Executive summary:

Test Guidance

OECD Guideline No. 117 and EU Method A.8

Method and materials

The study was performed using the HPLC method.

Results

The result for the test item was taken as a limit value based on the next highest reference standard the highest reference standard had a high error attached to the recorded Log Pow. The calculated Log Pow as used for the preliminary value (Log Pow = 16.6) showed that a very high result was expected. By extrapolation of the calibration curve using the mean retention time of 85.174 minutes, the log Pow is > 11.7. This result is a greater than value because the test item ws eluted using a gradient, retention would have been longer under just isocratic conditions.

Conclusion

The partition coefficient of the test item has been determined to be > 2.51E09, Log Pow > 9.4 and by extrapolation of the calibration curve using the mean retention time of 85.174 minutes, the log Pow is > 11.7.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

1998-06-08 to 1998-06-25

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

restriction as failed to report Log Kow range

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

GLP compliance:

yes (incl. QA statement)

Remarks:

1998-07-21

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

> 6.2

Temp.:

40 °C

pH:

6.6

Details on results:

information supplied by the sponsor shows that the test material consists of a complex reaction mixture. Therefore, it is possible that the two minor components eluting at retention times of approximately 4 and 20 minutes could be either unreacted starting materials, by products or unreacted intermediate products present in the test material. It was evident from the sample chromatography that the majority of the test material components elute at a retention time greater than that of the DDT reference standard, therefore the results have been expressed as greater than the log Pow of DDT (> 6.2).

Conclusions:

The partition coefficient has been determined to be greater than 1.58E06, log,, Pow >6.2.

Executive summary:

Test Guidance

HPLC Method, Method A8 of Commission Directive 92/69/EEC

Method and material

Preparation of sample solution

An aliquot (0.1 163 g) of test material was diluted to 100 ml with methanol

Preparation of reference solutions

The dead time was determined by measuring the retention time of thiourea, purity 98%, 22 mg/l solution, in methanol.

Determination of retention time

The sample, thiourea and reference standard solutions were injected in duplicate into the HPLC system. A calibration curve was constructed from the retention time data of the thiourea and reference standard solutions. The capacity factors (k) for the reference standards were calculated and Log Pow values of the reference standards were taken from the guideline.

The capacity factor of the sample was calculated in the same manner as those of the references and the log Pow value determined with reference to the calibration curve.

Result

It was evident from the sample chromatography that the majority of the test material components elute at a retention time greater than that of the DDT reference standard, therefore the results have been expressed as greater than the log Pow of DDT (>6.2).

Conclusion

The partition coefficient has been determined to be greater than 1.58E06, log Pow >6.2.

Reference 3

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2003-01-17 to 2003-01-30

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

restricted as did not report upper limit of the Log Kow range. Furthermore, this material being based around boron is highly unstable in water and protiotic solvents, like methanol (reference). Water or alcohols will react with this material and change the composition, although no data is available on how fast it would be.

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

GLP compliance:

yes (incl. QA statement)

Remarks:

2000-04-26

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

3.92

Temp.:

40 °C

pH:

6.3

Remarks on result:

other: Component 1

Type:

log Pow

Partition coefficient:

5.27

Temp.:

40 °C

pH:

6.3

Remarks on result:

other: Component 2

Type:

log Pow

Partition coefficient:

5.67

Temp.:

40 °C

pH:

6.3

Remarks on result:

other: Component 3

Type:

log Pow

Partition coefficient:

6.29

Temp.:

40 °C

pH:

6.3

Remarks on result:

other: Component 4

Type:

log Pow

Partition coefficient:

> 9.4

Temp.:

40 °C

pH:

6.3

Remarks on result:

other: Component 5 - 13

Table 1: Partition coefficients

Components	Pow	Log Pow	Area (%)
1	8.34E03	3.92	4.02
2	1.85E05	5.27	1.86
3	4.70E05	5.67	32.4
4	1.95E05	6.29	30.3
5 - 13	>2.51E09	>9.4	31.4

Conclusions:

The results indicated that approximately 94% of the test material had a log10 Pow, in the range 5.67 to >9.4.

Executive summary:

Test Guidance

HPLC Method, Method A8 of Commission Directive 92/69/EEC

Method and material

Preparation of sample solution

Test material (0.5983 g)was diluted to 100 ml with methanol

Preparation of reference solutions

The dead time was determined by measuring the retention time of thiourea, (purity >99%*, 16.0 mg/l solution, in methanol).

Determination of retention time

The sample, thiourea and reference standard solutions were injected in duplicate into the HPLC system. A calibration curve was constructed from the retention time data of the thiourea andreference standard solutions. The capacity factors(k)for the reference standards were calculated and Log Pow values of the reference standards were taken from the guideline or taken from experimentally determined KOWWIN values.

The capacity factor of the sample was calculated in the same manner as those of the references and the log Pow value determined with reference to the calibration curve.

Testing was carried out at approximately neutral pH since any possible dissociating functional groups present in the test material were outside the range and scope of the method.

Evaporative Light Scattering Detection (ELSD) was used for the test material as this proved more responsive. Using ultraviolet (UV) detection in method development indicated that a similar profile and therefore a similar result would have been obtained with this detector.

Result

Approximately 94% of the test material had a log10 Pow, in the range 5.67 to > 9.4.

Description of key information

The partition coefficient of the test item has been determined to be > 2.51E09, Log Pow > 9.4. By extrapolation of the calibration curve using the mean retention time of 85.174 minutes, the log Pow is > 11.7 (OECD 117 and EU Method A.8).

Key value for chemical safety assessment

Log Kow (Log Pow):

8

at the temperature of:

40 °C

Additional information

In a key study performed to OECD Guideline No. 117 and EU Method A.8, HPLC method, the result for the test item:

 

(1) by taking as a limit value based on the next highest reference standard (because the highest reference standard had a high error attached to the recorded Log Pow value of 10.2): the partition coefficient of the test item has been determined to be > 2.51E09, Log Pow > 9.4.

 

(2) by extrapolation of the calibration curve using the mean retention time of 85.174 minutes: the log Pow is > 11.7. This result is a greater than value because the test item was eluted using a gradient, retention would have been longer under just isocratic conditions.

 

The Kow value for the test material is outside the range of Log Kow values validated for use in the EUSES software modeling. To ensure useful results are obtained from the model for local exposures, the maximum Log Kow value of 8 validated within the model was used to determine all environmental exposure concentrations.