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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
from 2010-02-24 to 2010-02-26
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP Guideline Study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 7.71
Temp.:
40 °C
pH:
ca. 6.5
Remarks on result:
other: extrapolated overall weighted average
Details on results:
The test substance eluted as 13 peaks on the UV detector and 26 peaks on the ELSD.
For details see below.

CALIBRATION:

Reference Standard Concentration (mg/L)  Retention Time (min) Capacity Factor(k) 1,2  log k 2  log Pow 3
Thiourea  100.0 1.808, 1.808  N/A  N/A  N/A
Acetanilide  100.0 2.188, 2.183  0.210, 0.207 -0.677, -0.683    1.0
2-Nitrophenol  100.0 2.834, 2.840  0.567, 0.571 -0.246, -0.244    1.8
Toluene  200.0 4.939, 4.937  1.73, 1.73 0.238, 0.238    2.7
Naphthalene  25.0 6.088, 6.104  2.37, 2.38 0.374, 0.376   3.6 
Fluoranthene  50.0 16.140, 16.168  7.93, 7.94 0.899, 0.900    5.1
DDT  500.0 33.302, 33.457  17.4, 17.6 1.24, 1.24    6.5
1Capacity factor (k) is the standard retention time minus the mean column dead time (1.808 minutes for thiourea) divided by the mean column dead time. 2Values obtained utilizing Microsoft Excel 2000 in full precision mode. Manual calculations may differ slightly. 3Log Pow values are based on literature values provided in OECD Guideline 117.

Correlation log k and Pow:

Slope: 0.3386

Axis intercept: -0.8629

Correlation coefficient: 0.9721

MEASUREMENTS:

Log POWbased on ELSD Data for the Test Substance
Sample Number
(527C-126-)
Offset adjusted Retention Time
Mean ± SD1
Offset Adjusted Log POW
Mean± SD1,2
Peak 1 64.077 ± 0.006 (> 7.09) ± 0.0001
Peak 2 64.992 ± 0.008 (> 7.11) ± 0.0002
Peak 3 65.398 ± 0.006 (> 7.12) ± 0.0001
Peak 4 66.099 ± 0.007 (> 7.13) ± 0.0001
Peak 5 66.908 ± 0.006 (> 7.15) ± 0.0001
Peak 6 67.213 ± 0.008 (> 7.15) ± 0.0002
Peak 7 67.689 ± 0.010 (> 7.16) ± 0.0002
Peak 8 68.519 ± 0.009 (> 7.18) ± 0.0002
Peak 9 69.534 ± 0.010 (> 7.20) ± 0.0002
Peak 10 69.887 ± 0.018 (>7.20) ± 0.0003
Peak 11 70.467 ± 0.016 (> 7.21) ± 0.0003
Peak 12 70.953 ± 0.014 (> 7.22) ± 0.0003
Peak 13 71.369 ± 0.015 (> 7.23) ± 0.0003
Peak 14 71.996 ± 0.015 (> 7.24) ± 0.0003
Peak 15 73.018 ± 0.017 (> 7.26) ± 0.0003
Peak 16 73.719 ± 0.010 (> 7.27) ± 0.0002
Peak 17 74.421 ± 0.042 (> 7.29) ± 0.0007
Peak 18 75.051 ± 0.031 (> 7.30) ± 0.0005
Peak 19 75.896 ± 0.018 (> 7.31) ± 0.0003
Peak 20 77.053 ± 0.018 (> 7.33) ± 0.0003
Peak 21 77.928 ± 0.003 (> 7.35) ± 0.00005
Peak 22 78.710 ± 0.029 (> 7.36) ± 0.0005
Peak 23 79.433 ± 0.200 (> 7.37) ± 0.003
Peak 24 80.532 ± 0.078 (> 7.39) ± 0.001
Peak 25 82.028 ± 0.027 (> 7.41) ± 0.0004
Peak 26 88.088 ± 0.032 (> 7.52) ± 0.0005
1Values obtained utilitzing Microsoft Excel 2000 in full precision mode
2Values in parenthesis are extrapolated values
Log POWbased on UV Data for the Test Substance
Sample Number
(527C-126-)
Offset adjusted Retention Time
Mean ± SD1
Offset Adjusted Log POW
Mean± SD1,2
Peak 1 6.582 ± 0.008 3.79 ± 0.002
Peak 2 72.164 ± 0.027 (> 7.25) ± 0.0005
Peak 3 76.048 ± 0.027 (> 7.31) ± 0.0005
Peak 4 80.830 ± 0.038 (> 7.39) ± 0.0005
Peak 5 91.009 ± 0.052 (> 7.55) ± 0.0008
Peak 6 91.881 ± 0.047 (> 7.56) ± 0.0007
Peak 7 93.017 ± 0.132 (> 7.58) ± 0.002
Peak 8 94.940 ± 0.033 (> 7.61) ± 0.0004
Peak 9 99.239 ± 0.057 (> 7.66) ± 0.0008
Peak 10 100.545 ± 0.046 (> 7.68) ± 0.0006
Peak 11 104.525 ± 0.080 (> 7.73) ± 0.001
Peak 12 109.596 ± 0.156 (> 7.79) ± 0.002
Peak 13 115.951 ± 0.153 (> 7.87) ± 0.002
1Values obtained utilitzing Microsoft Excel 2000 in full precision mode
2Values in parenthesis are extrapolated values
Conclusions:
Under the chromatographic conditions specified, the test substance eluted as 13 peaks on the UV detector and 26 peaks on the ELSD. The corresponding Log Pow for the test substance by UV ranged from 3.79 to > 7.87 (extrapolated), with an extrapolated overall weighted average of > 7.71 +/- 0.001.
Executive summary:

The log Pow of Alkenes, C11 -12, hydroformylatenionproducts, distn. residues was determined according to OECD Guideline 117.

The test substance eluted as 13 peaks on the UV detector and 26 peaks on the ELSD. The corresponding Log Pow for the test substance by UV ranged from 3.79 to > 7.87 (extrapolated), with an extrapolated overall weighted average of > 7.71 +/- 0.001.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2009/06/17
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Test procedure in accordance with national standard methods (OECD) without GLP.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6
Temp.:
25 °C
Sample name Conc. of sample Solution (mg/ml) Retention time K log K log Pow % log Pow fraction log Pow
Weighted average
 
Peak 1 79.2 4.015 0.6
-0.234 4.24 16.2 0.68 6.0  
Peak 2 79.2 4.288 0.7 -0.160 4.54 8.1 0.37  
 Peak 3  79.2  7.7785  2.1  0.316  6.52  64.1  4.18
 Peak 4  79.2  9.2115  2.6  0.421  6.95  11.7  0.81
Executive summary:

The log Pow of Alkenes, C13 -14, hydroformylation products, distn. residues was determined according to OECD 117.

The resulting equation was used to calculate the log Pow of the test substance: log Pow of Alkenes, C13 -14, hydroformylation products, distn. residues: 6.0

at 25 °C.

Description of key information

The log Pow for Alchisor CAL 145, Alkenes, C11 -12, hydroformylation products, distn. residues, is based on read-across from CAL 123 (see 'Read Across Justification Document') where the log Pow is based on an extrapolated weighted average of >7.71.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.71
at the temperature of:
40 °C

Additional information

The log Pow for Alchisor CAL 145, alkenes C11 -12, hydroformylation products, distn. residues, is based on read-across from CAL 123 (see 'Read Across Justification Document') where the log Pow is based on an extrapolated weighted average of >7.71 (Schutt and Nixon, 2010).

The strategy for Alchisor CAL 145 has been to take the most sensitive study as the key study and, for this endpoint, the larger log Pow represents the highest potential for partitioning to octanol. Alchisor CAL 145 contains longer carbon chain length molecules than CAL 123 and as such it would be expected that the log Pow for CAL 145 would be the higher value than (or at least equivalent to) the value for CAL 123. Therefore, when compared to the supporting study by Conte (2009) with a log Pow of 6.0, the key study by Schutt and Nixon (2010) is taken as the log Kow for Alchisor CAL 145.