Evaluation of Physicochemical Property Data in the ECHA Database
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F23%3A00132399" target="_blank" >RIV/00216224:14310/23:00132399 - isvavai.cz</a>
Result on the web
<a href="https://pubs.aip.org/aip/jpr/article/52/4/043101/2916361/Evaluation-of-Physicochemical-Property-Data-in-the" target="_blank" >https://pubs.aip.org/aip/jpr/article/52/4/043101/2916361/Evaluation-of-Physicochemical-Property-Data-in-the</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0153030" target="_blank" >10.1063/5.0153030</a>
Alternative languages
Result language
angličtina
Original language name
Evaluation of Physicochemical Property Data in the ECHA Database
Original language description
The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol-water partition coefficient (log(10) K-OW), solubility in water (S-W), vapor pressure (p(V)), air-water partition coefficient, boiling point (T-b), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log(10) K-OW > 8, S-W < 10(-3) mg/l, p(V) < 10(-6) Pa, and T-b > 400 degrees C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10300 - Physical sciences
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
ISSN
0047-2689
e-ISSN
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Volume of the periodical
52
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
18
Pages from-to
1-18
UT code for WoS article
001084966400001
EID of the result in the Scopus database
2-s2.0-85174815354