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REACH

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EC number: - | CAS number: -

Life Cycle description
Uses advised against

Environmental fate & pathways

Adsorption / desorption

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Reference

Endpoint:: adsorption / desorption: screening
Type of information:: (Q)SAR
Adequacy of study:: key study
Reliability:: 2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:: results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:: 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012

2. MODEL (incl. version number)
KOCWIN v2.00 (MCI method)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
main components:
CCCCCC1=CCCC1=O
C1(CCCCC)C(=O)C(CCCCC)=CC=1
C12(C3C(=C(CC)C1CC)CCC(=O)C=3)C=CC(=O)CC2
CCC(COC(=O)CC1CCC(=O)C1CCCCC)CCCC
CC(=O)OCC1CCC(C23C14C2CC(C3)C4(C)C)(C)C
O=C1CC2C3CC=C4CC(O)CC(C)C4C3CCC2(C)CO1
O=C1C(CCCCC)=C(C)C(CCCCC)=C1CCCCC
O=C1C(CCCCC)=C(CC)C(CCCCC)=C1CCCC
OCCCCC1C(=O)C(CCCCC)C(CCCCC)C1CCCCO
O=C1C(CCCCC)=C(CC\C=C\CC)C(CCCCC)=C1CCCCC
O=C1C(=CC=C1CCCCC)CC\C=C\OCCCCCC1=CC(CCCCC)=CC1=O
O=C1C(=CC(CCCC=C)=C1CCCCC)CCCC=C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Koc
MCI (molecular connectivity index) method
The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.5213 MCI + 0.60
(n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)
for comparison, the previous version of PCKOCWIN used a very similar equation:
log Koc = 0.53 MCI + 0.62
Adding in the correction factor regression yields the final MCI equation:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.

- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to
consider the possibility that log P estimates are less accurate for compounds outside the MW
range of the training set compounds, and/or that have more instances of a given fragment than the
maximum for all training set compounds. It is also possible that a compound may have a functional
group(s) or other structural features not represented in the training set, and for which no fragment
coefficient was developed. These points should be taken into consideration when interpreting
model results.

Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8

- Appropriate measures of goodness-of-fit and robustness and predictivity:
Overall, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results. If the Training datasets are combined in to one dataset of 516 compounds (69 having no corrections plus 447 with corrections), the MCI methodology has an r2, standard deviation and average deviation of 0.916, 0.330 and 0.263, respectively.

5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several structures, which are considered to be similar, are present in the training set.

6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment.
Principles of method if other than guideline:: Estimation of the Koc of the components by QSAR (EpiSuite v4.11, US EPA, 2012; KOCWIN v2.00 (MCI method))
GLP compliance:: no
Remarks:: not applicable for in silico method
Type of method:: other: QSAR
Specific details on test material used for the study:: main constituents were used for QSAR modelling
Type:: log Koc
Value:: 5.2 dimensionless
Remarks on result:: other: weighted mean
Type:: Koc
Value:: >= 180.2 - <= 2 260 000 L/kg
Conclusions:: The Koc of the constituents was estimated using EpiSuite v4.11, US EPA, 2012, KOCWIN v2.00 (MCI method), resulting in Koc values ranging from 180.2 to 2260000 L/kg with a weighted mean log Koc of 5.2

Description of key information

The Koc of the constituents was estimated using EpiSuite v4.11, US EPA, 2012, KOCWIN v2.00 (MCI method), resulting in Koc values ranging from 180.2 to 2260000 L/kg with a weighted mean log Koc of 5.2

Key value for chemical safety assessment

Koc at 20 °C:: 161 794

Additional information

Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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