Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-596-2
CAS number: 108-58-7
Validity of model:
1. Defined Endpoint:
Octanol-water partition coefficient
2. Unambiguous algorithm: The
molecule is separated into distinct atom/fragments using an
Atom/Fragment Contribution method. Based on structure of the molecule,
the following fragments were applied: -CH3 [aliphatic carbon]; Aromatic
carbon; -C(=O)O [ester, aliphatic attach]; Ring reaction -->
-O-CO/-O-CO. The number of times of the fragments that occur in the
structure of the substance applied by the program is verified.
3. Applicability domain: With
a molecular weight of 194.19 g/mol the substance is within the range of
the training set (18.02 - 719.92) as well as in the range of the
validation set (27.03 - 991.15).
coefficient of the total training set r² = 0.982; Correlation
coefficient of the total validation set r² = 0.943.
structural fragments used as descriptors reflect the lipophilic or
hydrophobic properties of the substances, and so the octanol-water
6. Adequacy of prediction:
The result for 1,3-Diacetoxybenzene falls within the applicability
domain described above and the estimation rules applied for the
substance appears appropriate. Therefore the predicted value can be
considered reliable yielding a useful result for further assessment.
The logarithmic octanol-water partition coefficient (log Kow) for
1,3-Diacetoxybenzene was predicted using the QSAR calculation of the
Estimation Program Interface (EPI) Suite v 4.11. The log Kow was
estimated to be 1.87. The predicted value can be considered reliable
yielding a useful result for further assessment.
Calculated value is based on ambient temperature and neutral pH
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.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
Welcome to the ECHA website. This site is not fully supported in Internet Explorer 7 (and earlier versions). Please upgrade your Internet Explorer to a newer version.
Do not show this message again