QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS FOR PREDICTING HENRY'S LAW CONSTANT FROM MOLECULAR STRUCTURE

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Predicting Surfactant Cloud Point from Molecular Structure

A general empirical relationship has been developed for estimating the cloud point of pure nonionic surfactants of the alkyl ethoxylate class. For a set of 62 structures, composed of linear alkyl, branched alkyl, cyclic alkyl, and alkylphenyl ethoxylates, cloud points can be estimated to an accuracy of ±6.3°C (3.7°C median error) using the logarithm of the number of ethylene oxid...

متن کامل

Predicting Biotransformation Potential from Molecular Structure

The program PASS-BioTransfo is presented, which is capable of predicting many classes of biotransformation for chemical compounds. A particular class of biotransformation is defined by the chemical transformation type and may additionally include the name of the enzyme involved in a transformation. An evaluation of the approach is presented, using biotransformations taken from the databases Met...

متن کامل

Molecular structure-property relationships for alkenes.

Structure-property relationships were obtained for 11 physical and chemical properties (boiling points (bp), melting points (mp), molar refractions (MR), molar volumes (MV), heats of combustion (HCKJ), molar heats of vaporization (HVMOL), flashpoints (FLASHK), second virial coefficients (VIRC2), critical temperatures (Tc), critical pressures (Pc), and viscosities (VISC)) for a data set consisti...

متن کامل

Molecular orbital analysis and quantitative structure-activity relationships for the anthracycline antibiotics.

Semiempirical CNDO/2 calculations of the electronic and molecular structures have been carried out for six antitumor anthracycline antibiotics. The strong correlation between their biological activity and such molecular properties as chromophore dipole moment, energy of frontier orbitals, and steric volumes was found and the proper QSAR equations were constructed. The molecular mechanics model ...

متن کامل

Hemoglobin binding of aromatic amines: molecular dosimetry and quantitative structure-activity relationships for N-oxidation.

Aromatic amines are important intermediates in industrial manufacturing. N-Oxidation to N-hydroxyarylamines is a key step in determining the genotoxic properties of aromatic amines. N-Hydroxyarylamines can form adducts with DNA, with tissue proteins, and with the blood proteins albumin and hemoglobin in a dose-dependent manner. The determination of hemoglobin adducts is a useful tool for biomon...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Environmental Toxicology and Chemistry

سال: 2003

ISSN: 0730-7268,1552-8618

DOI: 10.1897/01-605