Publication Details |
| Category | Text Publication |
| Reference Category | Conference papers |
| Title (Primary) | A software system for automatic chemical property estimation from molecular structure |
| Title (Secondary) | Quantitative structure-activity relationships in environmental sciences. Proceedings of QSAR '96, 24-28 June 1996, Elsinore, Denmark |
| Author | Schüürmann, G.; Kühne, R.
; Kleint, F.; Ebert, R.-U.; Rothenbacher, C.; Herth, P. |
| Publisher | Chen, F.; Schüürmann, G. |
| Source Titel | SETAC Special Publications Series |
| Year | 1997 |
| Department | OEC; COE |
| Volume | 7 |
| Page From | 93 |
| Page To | 114 |
| Language | englisch |
| Abstract | The software system ChemProp enables automatic application of calculation methods to
physicochemical compound
properties derived from chemical structure information. Models based on substructure-related increment values can be easily implemented
and applied, and the current program package includes various estimation methods for boiling point, Henry's law constant, hydrophobicity (log Kow),
vapor pressure,
water
solubility (Sw),
and other compound properties using additive-constitutive fragment schemes, universal functional-group activity coefficient (UNIFAC) approaches, and multilinear regression as well as neural network techniques. Currently, the system runs on the UNIX workstations IBM RS/6000 (AIX) and Silicon Graphics (IRIX), and partly on personal computers under Windows. The source code is written in a highly general way and contains no method-specific descriptions. These, in turn, are provided in simple text files, which will be interpreted by the program at runtime. The main module is a routine for automatic substructure searching and fragment method calculations. Substructural features can be defined in a very general and highly flexible way using a specifically developed line notation, which allows the implementation of a fairly broad range of (current and future) methods that are based on structural information. The application of the software system is demonstrated in a study of the estimation of vapor pressures. For 654 compounds with experimental data collected from the literature, vapor pressures at 25°C were calculated by the program system using 3 different models with chemical structure, boiling point, and melting point, if required, as input parameters. Comparison with experimental values reveals that the method based on the Antoine equation is clearly superior to the other 2 methods for predicting vapor pressure of compounds in all physical states in the temperature range around 298 K. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=9629 |
| Schüürmann, G., Kühne, R., Kleint, F., Ebert, R.-U., Rothenbacher, C., Herth, P. (1997): A software system for automatic chemical property estimation from molecular structure In: Chen, F., Schüürmann, G. (eds.) Quantitative structure-activity relationships in environmental sciences. Proceedings of QSAR '96, 24-28 June 1996, Elsinore, Denmark SETAC Special Publications Series 7 Society of Environmental Toxicology and Chemistry (SETAC), Pensacola, FL, 93 - 114 |
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