Application of chemometrics to the screening of hazardous substances: Part II: Advances in the multivariate characterization and reactivity modelling of haloalkanes
Chiorboli, C; Piazza, R; Carassiti, V; Passerini, L; Tosato, ML
| HERO ID | 660795 |
|---|---|
| In Press | No |
| Year | 1993 |
| Title | Application of chemometrics to the screening of hazardous substances: Part II: Advances in the multivariate characterization and reactivity modelling of haloalkanes |
| Authors | Chiorboli, C; Piazza, R; Carassiti, V; Passerini, L; Tosato, ML |
| Journal | Chemometrics and Intelligent Laboratory Systems |
| Volume | 19 |
| Issue | 3 |
| Page Numbers | 331-336 |
| Abstract | BIOSIS COPYRIGHT: BIOL ABS. This paper updates a quantitative structure-activity relationship presented previously, where the rate constant of the gas-phase reaction between hydroxyl radical and haloalkanes, k(OH), was related to six atom-counting variables. Five new, group-counting variables have been included in the structural parametrization; they describe the variations in the substitution pattern at the reaction centers (the C-H groups in the molecules). The updated model, contrary to the original, permits one to distinguish between isomeric structures, and is applicable to the previous outliers group of the CH3-C(X)3 (X = halogen) structures. It shows a remarkable predictive capability for few compounds ('external' Q2 = 0.86) over the examined X and Y ranges of the series, and works with descriptors which can be drawn directly from the structures. |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Journal: CHEMOMETRICS INTELLIGENT LAB SYST ISSN: |
| Is Public | Yes |
| Language Text | English |
| Keyword | Computer systems; Biology; Documentation; Information systems; Biology methods; Mathematics; Statistics; Biochemistry methods; Biophysics; Macromolecular systems; Molecular biology; Poisoning; Animals; laboratory; 25497-28-3; 25323-89-1; 25322-20-7; 16714-68-4; 7126-01-4; 2837-89-0; 1717-00-6; 1300-21-6; 811-97-2; 624-72-6; 594-20-7; 593-70-4; 593-53-3; 557-91-5; 430-66-0; 420-46-2; 359-35-3; 354-33-6; 353-36-6; 306-83-2; 142-28-9; 107-06-2; 106-93-4; 96-12-8; 79-00-5; 78-87-5; 75-88-7; 75-68-3; 75-45-6; 75-43-4; 75-29-6; 75-10-5; 75-09-2; 75-00-3; 74-96-4; 74-87-3; 74-83-9; 67-66-3 |
| Is Qa | No |