PhysProp

Refinement of a QSPR model requires experimental solubilities to train the model. Several models have used the dataset of Huuskonen [44] who sourced experimental data from the AQUASOL [45] and PHYSPROP [46] databases. The original set had a small number of duplicates, which have been removed in most subsequent studies using this dataset, leaving 1290 compounds. When combined, the log Sw... 

Syracuse Research Corporation. Physical/Chemical Property Database (PHYSPROP), SRC Environmental Center, Syracuse, NY, 1994. 

The DFT/COSMO calculations are the rate-limiting part of the method and can easily take a few hours for molecules with up to 40 heavy atoms on a 3-GHz computer [36]. To overcome speed limitations, the authors developed the COSMOfrag method. The basic idea of this method is to skip the resource-demanding quantum chemical calculations and to compose a profiles of a new molecule from stored a profiles of precalculated molecules within a database of more than 40000 compounds. A comparison of the full and fragment-based versions for log P prediction was performed using 2570 molecules from the PHYSPROP [37]. RMSE values of 0.62 and 0.59 were calculated for the full COSMO and COSMOfrag methods, respectively [36]. 

The Physical Properties Database (PHYSPROP), Syracuse Research Corp., http //www.syrres.com. 

Tetko, I. V., Tandiuk, V. Y., Villa, A. E. Prediction of n-octanol/water partition coeffidents from PHYSPROP database using artifidal neural networks and E-state indices./. Chem. Inf. Comput. Sci. 2001,... 

Howard, P. H. Meylan, W., PHYSPROP Database, Syracuse Research Corp., Syracuse,... 

Large databases on aqueous solubility exist, such as AQUASOL dATAbASE (http //www.pharmacy.arizona.edu/outreach/aquasol/), which contains almost 20,000 solubility records for almost 6,000 compounds, or the already mentioned PhysProp. However, not all situations are covered and the ability to predict this property is still useful. This remark has favoured the development of numerous mathematical models and much prediction software [46]. 

Syracuse Research Corporation, PhysProp Database (2011) http //www.srcinc.com/ what-we-do/product.aspx id=133, Last accessed 8 March 2012. 

Information Network HSDB= Hazardous Substances Data Bank PHYSPROP= Physical Properties Database (contains ChemS3, available online at http //esc.syrres.com/ fate pointer/search.asp). 

PHYSPROP OH 41 000 NOS V V http //www.syrres.com/what-we-do/datahaseforms.aspx id=386http //esc-weh.srcinc.com/ fatepointer/... 

Syracuse Research Corporation (SRC). 1997. PHYSPROP(c) Database, Sept 1997 (ISIS/Base version for IBM-PC, Windows operating system). Syracuse, NY Syracuse Research Corp. 

In this set (see Table 4.2), the water solubility is calculated by WSKOWWIN from calculated KOWWIN and molecular weight alone. The data are taken from the SRC PHYSPROP database and no measured values for higher molecular weights were found. Immediately, a limitation on valid prediction is established however, it would be perfectly reasonable to suggest that, for example, the estimated water solubility of 1-dodecene is less than that of 1-decene. 

A set of 55 aniline derivatives were found within PHYSPROP (see Table 4.3) there were many others that could have been taken. The SRC MPBPVP program was used to obtain the predicted boiling point. 

The VPs at 25°C for ethers noted in Table 4.4 are taken from PHYSPROP. The estimated VPs from MPBPVP do not use measured boiling points as inputs, but the estimated boiling point. 

The largest commercially available datasets are the Physical Properties (PHYSPROP) and AQUASOL databases ca. 6000 compounds in each database). The AQUASOL database has been published as a book. Furthermore, two relatively large sets of aqueous solubility data models were used in many other studies.Data from the AQUASOL database had an interlaboratory variation of about a = 0.49 log-units (as estimated for A=1031 molecules).Moreover, large inter-laboratory errors mask the influence of temperature, and differences as large as AT = 30 °C do not increase this error. In-house models developed at pharmaceutical companies could be based on similar or even larger numbers of measurements. For example, about 5000 molecules were used to develop a model at Bayer Healthcare AG. " ... 

The MedChem database [64] contains the largest publicly available collection of more than 60,000 measurements of log P and log P> values, and it is available as a commercial product from BioByte Inc. (http //www.biobyte.com). This database provided experimental support for the development of the CLOGP program [65,66]. The PHYSPROP database [14] of Syracuse Research Inc. provides experimental logP values for 13,058 compounds. This database is publicly available at http //esc.syrres.com/interkow/KowwinData.htm. 

The PHYSPROP database [14] contains data for Vp of more than 2000 chemical compounds measured over the temperature range of 20° to 30°C. The NIST/TRC vapor pressure database (http //www.nist.gov/srd/dblist.htm) contains data for approximately 6000 pure compounds. Vapor pressure data are also available from a number of other databases, as reviewed elsewhere [101]. 

More than 6000 compounds with a boiling point values at 760mmHg or latm have been collected by ACDlabs (http //www.acdlabs.com/products/ phys chem lab/bp/). The same number of compounds, with BP measured at different pressures are available in the PHYSPROP database [14], CHEM-EXPER (http //www.chemexper.com) has experimental BP data for more than 7500 compounds. The experimental BP data are also provided by ChemFinder (http //www.chemfinder.com) and ChemIDplus (http //chem.sis.nlm.nih.gov/... 

Figure 9.4 Physicochemical properties of anthracene and phenanthrene according to the PHYSPROP database [14]. The large discrepancy in MP of both these compounds, AMP = 115°C, explains their differences in aqueous solubility and vapor pressures. The difference in solubility of molecules calculated using GSE (equation 9.3) Alog.S = 0.01 115 = 1.15 approximately corresponds to the experimentally observed value AlogN = 1.42.

Tetko IV, Tanchuk VY, Villa AE. Prediction of H-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices. J Chem Inf Comput Sci 2001 41 1407-21. 

PHYSPROP database, Sept. 2002 version, Syracuse Research Corporation. 

PhysProp Effective Nuclear Charge - Ionisation energy - Electron Affinity - Covalent and Ionic Radii - Electronegativity - Orbital Energies and Promotional energies. 

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