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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 500-047-1 | CAS number: 26316-40-5 1 - 4.8 moles ethoxylated and 1 - 8.5 moles propoxylated
Environmental fate & pathways
Additional information on environmental fate and behaviour
Some information in this page has been claimed confidential.
Administrative data
- Endpoint:
- additional information on environmental fate and behaviour
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted QSAR tool according to ECHA Ch.R7b, predictions supported by QMRF report and all predicted substances within parametric and structural domains.
Data source
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Prediction of microbial metabolism of parent UVCB components, based on library of known catabolic pathways for various organic chemicals. Predicted metabolites are reported, along with associated calculated log Pow values, regardless of probability/likelihood/yield for each.
- GLP compliance:
- no
- Type of study / information:
- QSAR Predicted microbial metabolism of UBCB components, identified possible metabolites and associated log Pow values.
Test material
- Details on test material:
- The components of the UVCB substance, and associated typical and range of weight percent are listed in Section 1. The eight representative parent components which were entered into the Catalogic model are represented by the following SMILES codes:
CC(O)CN(CCN(CCO)CC(C)O)CC(C)O
CC(O)CN(CCN(CCO)CCO)CC(C)O
CC(O)CN(CCN(CCO)CC(C)O)CCO
CC(O)CN(CCN(CCO)CC(C)O)CC(C)O
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
OCCN(CCN(CCO)CCO)CCO
CC(O)COCCN(CCN(CCO)CCO)CCO
CC(CN(CCN(CCO)CC(C)O)CC(C)O)OCC(C)O
Constituent 1
Results and discussion
Any other information on results incl. tables
| Quantity | log Kow | Molecular weight | Reliability | BOD_Observed [28] | Predicted BOD [28] | Parameter ranges | Correct fragments Structural domain | Incorrect fragments Structural domain | Unknown fragments Structural domain | Total Structural domain | Unable to mineralize | Total Domain |
| 1.42E-06 | -2.9174 | 264.3512 | N/A | NO EXP. | 34% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007819 | -2.9909 | 264.3512 | 0.6 | NO EXP. | 34% | In domain | 94.44% | 0.00% | 5.56% | Out of domain | In domain | Out of Domain |
| 0.0007531 | -1.9782 | 218.2848 | 0 | NO EXP. | 28% | In domain | 86.67% | 0.00% | 13.33% | Out of domain | In domain | Out of Domain |
| 5.98E-05 | -1.6656 | 175.2183 | 0 | NO EXP. | 81% | In domain | 91.67% | 0.00% | 8.33% | Out of domain | In domain | Out of Domain |
| 0.4209 | -1.8033 | 174.2342 | 0 | NO EXP. | 20% | In domain | 91.67% | 0.00% | 8.33% | Out of domain | In domain | Out of Domain |
| 6.99E-05 | -2.4378 | 191.2173 | 0 | NO EXP. | 80% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 5.97E-05 | -1.8218 | 173.2025 | 0 | NO EXP. | 83% | In domain | 83.33% | 0.00% | 16.67% | Out of domain | In domain | Out of Domain |
| 0.0006065 | -2.6672 | 262.3354 | N/A | NO EXP. | 35% | In domain | 94.44% | 0.00% | 5.56% | Out of domain | In domain | Out of Domain |
| 0.01738 | -2.1549 | 220.3006 | 0.5143 | NO EXP. | 24% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007815 | -2.7407 | 262.3354 | 0 | NO EXP. | 36% | In domain | 88.89% | 0.00% | 11.11% | Out of domain | In domain | Out of Domain |
| 0.0007535 | -2.2284 | 220.3006 | 0.3086 | NO EXP. | 25% | In domain | 93.33% | 0.00% | 6.67% | Out of domain | In domain | Out of Domain |
| 0.01737 | -1.9047 | 218.2848 | 0 | NO EXP. | 27% | In domain | 93.33% | 0.00% | 6.67% | Out of domain | In domain | Out of Domain |
| 0.4212 | -1.6471 | 176.25 | 0.2645 | NO EXP. | 15% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 1.42E-06 | -2.9174 | 264.3512 | N/A | NO EXP. | 49% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007819 | -2.9909 | 264.3512 | 0.6 | NO EXP. | 49% | In domain | 94.44% | 0.00% | 5.56% | Out of domain | In domain | Out of Domain |
| 0.008684 | -1.9047 | 218.2848 | 0 | NO EXP. | 44% | In domain | 93.33% | 0.00% | 6.67% | Out of domain | In domain | Out of Domain |
| 0.0005634 | -1.3924 | 176.25 | 0.2645 | NO EXP. | 34% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0003765 | -1.9782 | 218.2848 | 0 | NO EXP. | 45% | In domain | 86.67% | 0.00% | 13.33% | Out of domain | In domain | Out of Domain |
| 0.0003765 | -1.9782 | 218.2848 | 0 | NO EXP. | 45% | In domain | 86.67% | 0.00% | 13.33% | Out of domain | In domain | Out of Domain |
| 0.03289 | -1.5486 | 174.2342 | N/A | NO EXP. | 36% | In domain | 91.67% | 0.00% | 8.33% | Out of domain | In domain | Out of Domain |
| 9.28E-07 | -1.2984 | 172.2184 | N/A | NO EXP. | 36% | In domain | 83.33% | 0.00% | 16.67% | Out of domain | In domain | Out of Domain |
| 0.0009281 | -3.0682 | 202.2006 | 0 | NO EXP. | 28% | In domain | 50.00% | 0.00% | 50.00% | Out of domain | In domain | Out of Domain |
| 0.8563 | -1.4584 | 116.1578 | 0 | NO EXP. | 27% | In domain | 87.50% | 0.00% | 12.50% | Out of domain | In domain | Out of Domain |
| 0.0006065 | -2.6672 | 262.3354 | N/A | NO EXP. | 49% | In domain | 94.44% | 0.00% | 5.56% | Out of domain | In domain | Out of Domain |
| 5.87E-05 | -1.4769 | 115.1261 | 0 | NO EXP. | 91% | In domain | 75.00% | 0.00% | 25.00% | Out of domain | In domain | Out of Domain |
| 0.01738 | -2.1549 | 220.3006 | 0.5143 | NO EXP. | 43% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0003907 | -2.7407 | 262.3354 | 0 | NO EXP. | 49% | In domain | 88.89% | 0.00% | 11.11% | Out of domain | In domain | Out of Domain |
| 0.0003907 | -2.7407 | 262.3354 | 0 | NO EXP. | 49% | In domain | 88.89% | 0.00% | 11.11% | Out of domain | In domain | Out of Domain |
| 0.0007535 | -2.2284 | 220.3006 | 0.3086 | NO EXP. | 44% | In domain | 93.33% | 0.00% | 6.67% | Out of domain | In domain | Out of Domain |
| 0.008684 | -1.9047 | 218.2848 | 0 | NO EXP. | 44% | In domain | 93.33% | 0.00% | 6.67% | Out of domain | In domain | Out of Domain |
| 1.40E-06 | -2.4998 | 278.377 | N/A | NO EXP. | 38% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0003909 | -2.5733 | 278.377 | 0.6 | NO EXP. | 39% | In domain | 94.74% | 0.00% | 5.26% | Out of domain | In domain | Out of Domain |
| 0.01108 | -1.6433 | 230.2948 | N/A | NO EXP. | 33% | In domain | 87.50% | 0.00% | 12.50% | Out of domain | In domain | Out of Domain |
| 0.01741 | -2.2496 | 276.3612 | N/A | NO EXP. | 39% | In domain | 94.74% | 0.00% | 5.26% | Out of domain | In domain | Out of Domain |
| 0.008707 | -2.2496 | 276.3612 | N/A | NO EXP. | 39% | In domain | 94.74% | 0.00% | 5.26% | Out of domain | In domain | Out of Domain |
| 1.00E-05 | -1.7373 | 234.3264 | 0.5143 | NO EXP. | 32% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007551 | -2.3231 | 276.3612 | 0 | NO EXP. | 40% | In domain | 89.47% | 0.00% | 10.53% | Out of domain | In domain | Out of Domain |
| 0.0003775 | -2.3231 | 276.3612 | 0 | NO EXP. | 40% | In domain | 89.47% | 0.00% | 10.53% | Out of domain | In domain | Out of Domain |
| 0.0007593 | -1.4871 | 232.3106 | N/A | NO EXP. | 32% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 0.0003797 | -1.4871 | 232.3106 | N/A | NO EXP. | 32% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 1.37E-06 | -2.0822 | 292.4028 | N/A | NO EXP. | 25% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 6.42E-07 | -4.9777 | 288.286 | 0 | NO EXP. | 13% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 4.01E-05 | -1.832 | 290.387 | N/A | NO EXP. | 26% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.3209 | -3.9777 | 288.286 | 0 | NO EXP. | 8% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.0006418 | -6.7475 | 318.2682 | 0 | NO EXP. | 5% | In domain | 68.18% | 0.00% | 31.82% | Out of domain | In domain | Out of Domain |
| 3.21E-10 | -3.8567 | 230.2522 | N/A | NO EXP. | 28% | In domain | 81.25% | 0.00% | 18.75% | Out of domain | In domain | Out of Domain |
| 0.6411 | -4.4175 | 290.2592 | 0 | NO EXP. | 10% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.0007809 | -1.5818 | 288.3712 | N/A | NO EXP. | 26% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.0003905 | -1.5818 | 288.3712 | N/A | NO EXP. | 26% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.03418 | -1.738 | 286.3554 | N/A | NO EXP. | 26% | In domain | 85.00% | 0.00% | 15.00% | Out of domain | In domain | Out of Domain |
| 9.65E-13 | -1.4878 | 284.3396 | N/A | NO EXP. | 26% | In domain | 80.00% | 0.00% | 20.00% | Out of domain | In domain | Out of Domain |
| 0.0009646 | -3.2576 | 314.3218 | 0 | NO EXP. | 21% | In domain | 59.09% | 0.00% | 40.91% | Out of domain | In domain | Out of Domain |
| 9.64E-10 | -3.9514 | 286.3128 | 0 | NO EXP. | 18% | In domain | 85.00% | 0.00% | 15.00% | Out of domain | In domain | Out of Domain |
| 0.0006424 | -6.3077 | 316.295 | 0 | NO EXP. | 16% | In domain | 63.64% | 0.00% | 36.36% | Out of domain | In domain | Out of Domain |
| 0.0003212 | -6.3077 | 316.295 | 0 | NO EXP. | 4% | In domain | 63.64% | 0.00% | 36.36% | Out of domain | In domain | Out of Domain |
| 1.47E-06 | -3.7526 | 236.2996 | 0.0596 | NO EXP. | 75% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.001564 | -3.8261 | 236.2996 | 0.6 | NO EXP. | 75% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 0.0005192 | -2.5558 | 148.1984 | 0.1587 | NO EXP. | 74% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.03462 | -2.1262 | 104.1478 | 0.136 | NO EXP. | 72% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.001501 | -2.1997 | 104.1478 | 0.0816 | NO EXP. | 74% | In domain | 85.71% | 0.00% | 14.29% | Out of domain | In domain | Out of Domain |
| 0.2524 | -1.6184 | 60.0972 | 0.0699 | NO EXP. | 71% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007055 | -1.6369 | 59.0655 | 0 | NO EXP. | 95% | In domain | 75.00% | 0.00% | 25.00% | Out of domain | In domain | Out of Domain |
| 7.05E-07 | -1.6554 | 58.0338 | 0 | NO EXP. | 94% | In domain | 0.00% | 0.00% | 100.00% | Out of domain | In domain | Out of Domain |
| 4.22E-05 | -2.9901 | 192.249 | 0.5143 | NO EXP. | 75% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.001041 | -3.0636 | 192.249 | 0.3086 | NO EXP. | 75% | In domain | 92.31% | 0.00% | 7.69% | Out of domain | In domain | Out of Domain |
| 0.0005206 | -3.0636 | 192.249 | 0.3086 | NO EXP. | 75% | In domain | 92.31% | 0.00% | 7.69% | Out of domain | In domain | Out of Domain |
| 0.0008058 | -2.2276 | 148.1984 | 0.2645 | NO EXP. | 74% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0004029 | -2.4823 | 148.1984 | 0.2645 | NO EXP. | 74% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.001038 | -2.3011 | 148.1984 | 0.1587 | NO EXP. | 74% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 9.81E-08 | -3.6094 | 294.376 | 0.0351 | NO EXP. | 40% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007756 | -3.6829 | 294.376 | 0.6 | NO EXP. | 40% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.0003867 | -2.9204 | 250.3254 | 0.3086 | NO EXP. | 33% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 0.0003867 | -2.9204 | 250.3254 | 0.3086 | NO EXP. | 33% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 0.0003867 | -2.9204 | 250.3254 | 0.3086 | NO EXP. | 33% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 0.0002068 | -2.8583 | 248.3096 | 0 | NO EXP. | 36% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0001034 | -2.8583 | 248.3096 | 0 | NO EXP. | 36% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.008596 | -2.3391 | 206.2748 | 0.2645 | NO EXP. | 22% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.01719 | -2.0844 | 206.2748 | 0.2645 | NO EXP. | 22% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0001333 | -2.9318 | 248.3096 | 0 | NO EXP. | 37% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 0.0001333 | -2.9318 | 248.3096 | 0 | NO EXP. | 37% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 0.0001333 | -2.9318 | 248.3096 | 0 | NO EXP. | 37% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 0.0003878 | -3.6829 | 294.376 | 0.6 | NO EXP. | 40% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.0003727 | -2.4126 | 206.2748 | 0.1587 | NO EXP. | 32% | In domain | 92.86% | 0.00% | 7.14% | Out of domain | In domain | Out of Domain |
| 0.0007454 | -2.1579 | 206.2748 | 0.1587 | NO EXP. | 32% | In domain | 92.86% | 0.00% | 7.14% | Out of domain | In domain | Out of Domain |
| 0.002962 | -2.7569 | 204.259 | 0 | NO EXP. | 28% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.005923 | -2.5022 | 204.259 | 0 | NO EXP. | 28% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.6678 | -1.983 | 162.2242 | 0.136 | NO EXP. | 11% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0001284 | -2.8304 | 204.259 | 0 | NO EXP. | 37% | In domain | 92.86% | 0.00% | 7.14% | Out of domain | In domain | Out of Domain |
| 0.0002568 | -2.5757 | 204.259 | 0 | NO EXP. | 36% | In domain | 92.86% | 0.00% | 7.14% | Out of domain | In domain | Out of Domain |
| 4.58E-05 | -2.0015 | 161.1925 | 0 | NO EXP. | 87% | In domain | 90.91% | 0.00% | 9.09% | Out of domain | In domain | Out of Domain |
| 0.2301 | -1.9944 | 160.2084 | 0 | NO EXP. | 20% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0006017 | -2.7737 | 177.1915 | 0 | NO EXP. | 87% | In domain | 91.67% | 0.00% | 8.33% | Out of domain | In domain | Out of Domain |
| 1.08E-05 | -3.6208 | 292.3602 | 0 | NO EXP. | 42% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 1.58E-05 | -2.0129 | 159.1767 | 0 | NO EXP. | 90% | In domain | 90.91% | 0.00% | 9.09% | Out of domain | In domain | Out of Domain |
| 0.000979 | -1.469 | 119.1577 | 0 | NO EXP. | 87% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0002073 | -3.784 | 175.1757 | 0 | NO EXP. | 90% | In domain | 91.67% | 0.00% | 8.33% | Out of domain | In domain | Out of Domain |
| 4.42E-05 | -1.4875 | 118.126 | 0 | NO EXP. | 87% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0003373 | -1.4804 | 117.1419 | 0 | NO EXP. | 91% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 4.41E-05 | -1.2348 | 134.125 | 0 | NO EXP. | 85% | In domain | 88.89% | 0.00% | 11.11% | Out of domain | In domain | Out of Domain |
| 1.52E-05 | -1.4989 | 116.1102 | 0 | NO EXP. | 91% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 4.41E-05 | -0.782 | 76.0912 | 0 | NO EXP. | 81% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 1.52E-05 | -1.2462 | 132.1092 | 0 | NO EXP. | 90% | In domain | 88.89% | 0.00% | 11.11% | Out of domain | In domain | Out of Domain |
| 4.41E-05 | -1.2131 | 74.0754 | 0 | NO EXP. | 81% | In domain | 80.00% | 0.00% | 20.00% | Out of domain | In domain | Out of Domain |
| 1.52E-05 | -0.782 | 74.0754 | 0 | NO EXP. | 86% | In domain | 80.00% | 0.00% | 20.00% | Out of domain | In domain | Out of Domain |
| 0.0006003 | -2.8469 | 250.3254 | 0.5143 | NO EXP. | 33% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0003002 | -2.8469 | 250.3254 | 0.5143 | NO EXP. | 33% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0002672 | -3.6943 | 292.3602 | 0 | NO EXP. | 44% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.0001336 | -3.6943 | 292.3602 | 0 | NO EXP. | 44% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 8.09E-05 | -2.3566 | 336.4534 | N/A | NO EXP. | 40% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0007692 | -2.4301 | 336.4534 | 0.6 | NO EXP. | 41% | In domain | 95.65% | 0.00% | 4.35% | Out of domain | In domain | Out of Domain |
| 9.45E-10 | -1.5115 | 286.3554 | N/A | NO EXP. | 37% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.000315 | -3.0197 | 316.3376 | 0 | NO EXP. | 41% | In domain | 63.64% | 0.00% | 36.36% | Out of domain | In domain | Out of Domain |
| 0.000315 | -3.2813 | 316.3376 | 0 | NO EXP. | 36% | In domain | 68.18% | 0.00% | 31.82% | Out of domain | In domain | Out of Domain |
| 0.000315 | -3.2813 | 316.3376 | 0 | NO EXP. | 22% | In domain | 68.18% | 0.00% | 31.82% | Out of domain | In domain | Out of Domain |
| 0.0003147 | -4.8897 | 288.3286 | 0 | NO EXP. | 36% | In domain | 85.00% | 0.00% | 15.00% | Out of domain | In domain | Out of Domain |
| 3.15E-07 | -3.9751 | 288.3286 | 0 | NO EXP. | 34% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.004137 | -3.9751 | 288.3286 | 0 | NO EXP. | 23% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.001349 | -1.4027 | 74.0328 | N/A | NO EXP. | 90% | In domain | 0.00% | 0.00% | 100.00% | Out of domain | In domain | Out of Domain |
| 0.01076 | -1.6433 | 230.2948 | 0 | NO EXP. | 33% | In domain | 87.50% | 0.00% | 12.50% | Out of domain | In domain | Out of Domain |
| 0.0001573 | -6.0698 | 318.3108 | 0 | NO EXP. | 35% | In domain | 68.18% | 0.00% | 31.82% | Out of domain | In domain | Out of Domain |
| 0.0001573 | -6.3314 | 318.3108 | 0 | NO EXP. | 22% | In domain | 72.73% | 0.00% | 27.27% | Out of domain | In domain | Out of Domain |
| 0.0177 | -2.368 | 334.4376 | 0 | NO EXP. | 41% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.2719 | -1.6715 | 230.2948 | 0 | NO EXP. | 21% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 0.2567 | -1.7365 | 90.0318 | 0 | NO EXP. | 81% | In domain | 0.00% | 0.00% | 100.00% | Out of domain | In domain | Out of Domain |
| 3.04E-10 | -1.3931 | 228.279 | N/A | NO EXP. | 33% | In domain | 81.25% | 0.00% | 18.75% | Out of domain | In domain | Out of Domain |
| 0.0001572 | -4.7398 | 290.3018 | 0 | NO EXP. | 32% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 0.002067 | -5.0014 | 290.3018 | 0 | NO EXP. | 24% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 3.86E-05 | -1.69 | 229.2631 | 0 | NO EXP. | 80% | In domain | 87.50% | 0.00% | 12.50% | Out of domain | In domain | Out of Domain |
| 0.0002024 | -3.1629 | 258.2612 | 0 | NO EXP. | 28% | In domain | 55.56% | 0.00% | 44.44% | Out of domain | In domain | Out of Domain |
| 0.0001012 | -3.1629 | 258.2612 | 0 | NO EXP. | 26% | In domain | 55.56% | 0.00% | 44.44% | Out of domain | In domain | Out of Domain |
| 0.005374 | -3.108 | 232.268 | 0 | NO EXP. | 30% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 0.1358 | -4.1351 | 232.268 | 0 | NO EXP. | 25% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.001141 | -1.5941 | 292.4028 | 0.5143 | NO EXP. | 36% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 3.86E-08 | -3.4611 | 245.2621 | 0 | NO EXP. | 80% | In domain | 94.12% | 0.00% | 5.88% | Out of domain | In domain | Out of Domain |
| 1.93E-05 | -4.1536 | 231.2363 | 0 | NO EXP. | 78% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 1.93E-05 | -5.5558 | 275.2443 | 0 | NO EXP. | 83% | In domain | 63.16% | 0.00% | 36.84% | Out of domain | In domain | Out of Domain |
| 1.93E-05 | -5.8174 | 275.2443 | 0 | NO EXP. | 73% | In domain | 68.42% | 0.00% | 31.58% | Out of domain | In domain | Out of Domain |
| 0.0001769 | -6.213 | 260.2344 | 0 | NO EXP. | 5% | In domain | 61.11% | 0.00% | 38.89% | Out of domain | In domain | Out of Domain |
| 0.0001769 | -6.213 | 260.2344 | 0 | NO EXP. | 28% | In domain | 61.11% | 0.00% | 38.89% | Out of domain | In domain | Out of Domain |
| 0.08737 | -1.5531 | 172.2184 | 0 | NO EXP. | 24% | In domain | 83.33% | 0.00% | 16.67% | Out of domain | In domain | Out of Domain |
| 0.003851 | -3.4874 | 247.2353 | 0 | NO EXP. | 81% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.0009807 | -0.1659 | 44.0506 | 0.5143 | NO EXP. | 78% | In domain | 33.33% | 0.00% | 66.67% | Out of domain | In domain | Out of Domain |
| 1.93E-05 | -4.2258 | 247.2353 | 0 | NO EXP. | 82% | In domain | 88.24% | 0.00% | 11.76% | Out of domain | In domain | Out of Domain |
| 0.1767 | -3.883 | 232.2254 | 0 | NO EXP. | 12% | In domain | 93.75% | 0.00% | 6.25% | Out of domain | In domain | Out of Domain |
| 0.002324 | -4.883 | 232.2254 | 0 | NO EXP. | 30% | In domain | 87.50% | 0.00% | 12.50% | Out of domain | In domain | Out of Domain |
| 1.24E-05 | -1.5716 | 171.1867 | 0 | NO EXP. | 84% | In domain | 75.00% | 0.00% | 25.00% | Out of domain | In domain | Out of Domain |
| 0.0004557 | -3.3664 | 189.2015 | 0 | NO EXP. | 83% | In domain | 92.31% | 0.00% | 7.69% | Out of domain | In domain | Out of Domain |
| 0.0006584 | -2.594 | 189.2015 | 0 | NO EXP. | 83% | In domain | 92.31% | 0.00% | 7.69% | Out of domain | In domain | Out of Domain |
| 1.77E-10 | -3.762 | 174.1916 | N/A | NO EXP. | 30% | In domain | 83.33% | 0.00% | 16.67% | Out of domain | In domain | Out of Domain |
| 0.1527 | -4.0167 | 174.1916 | 0 | NO EXP. | 31% | In domain | 91.67% | 0.00% | 8.33% | Out of domain | In domain | Out of Domain |
| 3.10E-08 | -3.3427 | 187.1857 | N/A | NO EXP. | 83% | In domain | 84.62% | 0.00% | 15.38% | Out of domain | In domain | Out of Domain |
| 0.0007674 | -2.4415 | 334.4376 | 0 | NO EXP. | 42% | In domain | 95.65% | 0.00% | 4.35% | Out of domain | In domain | Out of Domain |
| 0.0007415 | -1.0628 | 131.1677 | 0 | NO EXP. | 82% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.01239 | -4.0352 | 173.1599 | 0 | NO EXP. | 88% | In domain | 83.33% | 0.00% | 16.67% | Out of domain | In domain | Out of Domain |
| 0.0124 | -5.699 | 217.1679 | 0 | NO EXP. | 80% | In domain | 53.33% | 0.00% | 46.67% | Out of domain | In domain | Out of Domain |
| 3.35E-05 | -1.0813 | 130.136 | 0 | NO EXP. | 81% | In domain | 88.89% | 0.00% | 11.11% | Out of domain | In domain | Out of Domain |
| 0.002784 | -3.369 | 189.1589 | 0 | NO EXP. | 91% | In domain | 92.31% | 0.00% | 7.69% | Out of domain | In domain | Out of Domain |
| 0.00383 | -0.8286 | 146.135 | 0 | NO EXP. | 85% | In domain | 90.00% | 0.00% | 10.00% | Out of domain | In domain | Out of Domain |
| 5.43E-05 | -1.4959 | 72.0596 | 0 | NO EXP. | 82% | In domain | 0.00% | 0.00% | 100.00% | Out of domain | In domain | Out of Domain |
| 0.0003294 | -3.248 | 131.1251 | 0 | NO EXP. | 91% | In domain | 77.78% | 0.00% | 22.22% | Out of domain | In domain | Out of Domain |
| 2.96E-05 | -0.649 | 90.0744 | 0 | NO EXP. | 78% | In domain | 83.33% | 0.00% | 16.67% | Out of domain | In domain | Out of Domain |
| 8.38E-05 | -1.2432 | 88.0586 | 0 | NO EXP. | 78% | In domain | 0.00% | 0.00% | 100.00% | Out of domain | In domain | Out of Domain |
| 2.47E-05 | -0.9444 | 73.0913 | 0 | NO EXP. | 88% | In domain | 80.00% | 0.00% | 20.00% | Out of domain | In domain | Out of Domain |
| 0.2923 | 0.0868 | 60.0496 | 0.5143 | NO EXP. | 73% | In domain | 50.00% | 0.00% | 50.00% | Out of domain | In domain | Out of Domain |
| 0.001147 | -1.6055 | 290.387 | 0 | NO EXP. | 38% | In domain | 100.00% | 0.00% | 0.00% | In domain | In domain | In domain |
| 0.01674 | -1.7617 | 288.3712 | N/A | NO EXP. | 40% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
| 0.01674 | -1.7617 | 288.3712 | N/A | NO EXP. | 36% | In domain | 95.00% | 0.00% | 5.00% | Out of domain | In domain | Out of Domain |
Applicant's summary and conclusion
- Conclusions:
- For the eight representative parent components of the UVCB substance, a total of 167 possible metabolites were identified (with numerous duplicates removed). These metabolites have calculated log Pow values ranging from -6.8 to 0.1. All parent and metabolite substances are within the parametric (e.g., log Pow, mol. wt.) and structural domains of the model. None of these contained incorrect structural fragments which are not recognized by the model. All parent substances and associated metabolites are shown to be ultimately degraded to CO2, according to known and accepted microbial transformations.
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